599-66-6|4,4-Sulfonylbis(methylbenzene)| Ambeed

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Quality Control of [ 599-66-6 ] Purity: 98% SDS Specification

COA

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Product Details of [ 599-66-6 ]

CAS No. :	599-66-6
Formula :	C₁₄H₁₄O₂S
M.W :	246.32
SMILES Code :	O=S(C1=CC=C(C)C=C1)(C2=CC=C(C)C=C2)=O
MDL No. :	MFCD00041332
InChI Key :	WEAYCYAIVOIUMG-UHFFFAOYSA-N
Pubchem ID :	69030

Safety of [ 599-66-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 599-66-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	12
Fraction Csp3	0.14
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	68.31
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	42.52 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.54
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.45
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.22
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	3.6
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.28
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.42

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.93
Solubility	0.0289 mg/ml ; 0.000117 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.02
Solubility	0.0233 mg/ml ; 0.0000946 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-5.62
Solubility	0.000591 mg/ml ; 0.0000024 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.35 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.88

Application In Synthesis of [ 599-66-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 599-66-6 ]

[ 599-66-6 ] Synthesis Path-Downstream 1~35

1
[ 620-94-0 ]
[ 599-66-6 ]

Yield	Reaction Conditions	Operation in experiment
98%	With Octanoic acid; dihydrogen peroxide; In acetonitrile; at 50℃; for 0.5h;Schlenk technique; Green chemistry;	General procedure: An oven-dried Schlenk flask was allowed to cool toroom temperature and charged sequentially with sulfide(1.0 mmol), MeCN (3.0 mL) and caprylic acid (20 mol%).The reaction was then activated by the addition of 30%H2O2 (2.4 equiv.) and stirred at 50 C for the required timeas given in Table 4. The progress of reaction was monitoredby GC. After completion of the reaction, the reaction was quenched by adding aqueous solution of 10% Na2SO3to the reaction mixture. Then the product was extractedwith CH2Cl2 (30 mL) and then washed with distilled water(10 mL). The organic extract dried over Na2SO4 and thesolvent removed under reduced pressure. The resultantproduct was purified (if necessary) by column chromatographyusing silica gel (60-120 mesh) with n-hexaneand ethyl acetate as solvent to get the pure product. Thestructure of the product was confirmed by GC-MS, M.P./B.P. and 1H NMR spectroscopic techniques.

References: [1]Catalysis Letters,2017,vol. 147,p. 181 - 187.
[2]Journal of Organic Chemistry,2000,vol. 65,p. 8391 - 8394.
[3]Green Chemistry,2020,vol. 22,p. 433 - 438.
[4]Chinese Chemical Letters,2020.
[5]Gazzetta Chimica Italiana,1954,vol. 84,p. 73,82.
[6]Chemische Berichte,1879,vol. 12,p. 1177.

2
[ 599-66-6 ]
[ 1235-89-8 ]

References: [1]Journal of Organic Chemistry,1939,vol. 4,p. 262,264.

3
[ 599-66-6 ]
[ 2449-35-6 ]

References: [1]Patent: US2614120,1950, .
[2]Acta Chemica Scandinavica (1947),1953,vol. 7,p. 774,778.
[3]Kobunshi Kagaku,1946,vol. 3,p. 33,39.
Chem.Abstr.,1950,p. 11106.
[4]Chemische Berichte,1878,vol. 11,p. 121.
[5]Bulletin de la Societe Chimique de France,1893,vol. <3> 9,p. 707.

4
[ 599-66-6 ]
[ 4542-76-1 ]

References: [1]New Journal of Chemistry,2009,vol. 33,p. 2120 - 2127.
[2]Macromolecules,2005,vol. 38,p. 5964 - 5969.
[3]Bulletin de la Societe Chimique de France,1893,vol. <3> 9,p. 707.
[4]Journal of the Chemical Society,1961,p. 1604 - 1610.
[5]Chemistry - A European Journal,1997,vol. 3,p. 1537 - 1541.
[6]Journal of Medicinal Chemistry,2012,vol. 55,p. 2606 - 2622.
[7]Journal of Molecular Catalysis A: Chemical,2015,vol. 409,p. 127 - 136.

5
[ 599-66-6 ]
bis-(4-dibromomethyl-phenyl)-sulfone [ No CAS ]

References: [1]Bulletin de la Societe Chimique de France,1894,vol. <3> 11,p. 501.

6
[ 599-66-6 ]
[ 34546-32-2 ]

References: [1]Russian Journal of Organic Chemistry,2000,vol. 36,p. 60 - 63.
[2]Monatshefte fur Chemie,1930,vol. 55,p. 358,373.

7
[ 1774-35-2 ]
[ 599-66-6 ]

References: [1]Russian Journal of Organic Chemistry,1995,vol. 31,p. 1520 - 1525.
Zhurnal Organicheskoi Khimii,1995,vol. 31,p. 1692 - 1697.
[2]Journal of Organic Chemistry,1983,vol. 48,p. 3585 - 3587.
[3]Journal of Organic Chemistry,2007,vol. 72,p. 5847 - 5850.
[4]Canadian Journal of Chemistry,1984,vol. 62,p. 1164 - 1168.
[5]Journal of the American Chemical Society,1946,vol. 68,p. 973,974, 976, 2671.
Journal of the American Chemical Society,1947,vol. 69,p. 644,2310.
[6]Magnetic Resonance in Chemistry,1989,vol. 27,p. 360 - 367.
[7]Journal of the Chemical Society. Chemical communications,1982,p. 1352 - 1353.
[8]Journal of the American Chemical Society,1981,vol. 103,p. 3832 - 3837.
[9]Canadian Journal of Chemistry,1987,vol. 65,p. 2421 - 2424.
[10]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1981,vol. 20,p. 505 - 506.
[11]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1986,vol. 25,p. 678 - 680.
[12]Journal of the Indian Chemical Society,1992,vol. 69,p. 819 - 821.
[13]Journal of Organic Chemistry,1993,vol. 58,p. 5055 - 5059.
[14]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1989,vol. 28,p. 250 - 252.
[15]Tetrahedron,2001,vol. 57,p. 1369 - 1374.
[16]Journal of Chemical Research, Miniprint,2000,p. 1118 - 1133.
[17]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,2005,vol. 44,p. 71 - 75.
[18]Journal of the Indian Chemical Society,2007,vol. 84,p. 679 - 682.

8
[ 6311-23-5 ]
[ 599-66-6 ]
[ 141368-26-5 ]

References: [1]Chemische Berichte,1902,vol. 35,p. 4278.

9
[ 114190-45-3 ]
[ 599-66-6 ]
[ 335305-93-6 ]

References: [1]Helvetica Chimica Acta,1946,vol. 29,p. 922,924.

10
[ 6192-52-5 ]
[ 599-66-6 ]

References: [1]Journal of the American Chemical Society,1958,vol. 80,p. 4388.

11
[ 599-66-6 ]
[ 108-24-7 ]
[ 64-19-7 ]
bis-(4-diacetoxymethyl-phenyl)-sulfone [ No CAS ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 906,908.

12
[ 104-15-4 ]
[ 108-88-3 ]
[ 599-66-6 ]

References: [1]Synthesis,1984,p. 323 - 325.
[2]Synthesis,1984,p. 283 - 284.
[3]Justus Liebigs Annalen der Chemie,1923,vol. 433,p. 342.
[4]Chemische Berichte,1877,vol. 10,p. 585.
[5]Chemical Communications,2001,p. 1696 - 1697.

13
[ 104-15-4 ]
[ 599-66-6 ]

References: [1]Justus Liebigs Annalen der Chemie,1956,vol. 600,p. 68,78, 79.

14
[ 98-59-9 ]
[ 108-88-3 ]
[ 599-66-6 ]

References: [1]Journal of Chemical Research - Part S,2003,p. 287 - 289.
[2]Tetrahedron Letters,1999,vol. 40,p. 2859 - 2862.
[3]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2183 - 2185.
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[9]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2001,vol. 356,p. 371 - 387.
[10]New Journal of Chemistry,2009,vol. 33,p. 2120 - 2127.
[11]Journal of Molecular Catalysis A: Chemical,2015,vol. 409,p. 127 - 136.
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[13]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 139.
[14]Journal of Medicinal Chemistry,2008,vol. 51,p. 7670 - 7672.

15
[ 80-48-8 ]
[ 599-66-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1959,vol. 78,p. 527,532.

16
[ 10506-59-9 ]
[ 108-88-3 ]
[ 599-66-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1959,vol. 78,p. 527,532.

17
[ 98-67-9 ]
[ 108-88-3 ]
[ 599-66-6 ]