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[ CAS No. 6608-47-5 ] {[proInfo.proName]}

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Chemical Structure| 6608-47-5
Chemical Structure| 6608-47-5
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Product Details of [ 6608-47-5 ]

CAS No. :6608-47-5 MDL No. :MFCD19200056
Formula : C2H3ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFOZNPPBKHYHQD-UHFFFAOYSA-N
M.W : 126.56 Pubchem ID :533445
Synonyms :

Calculated chemistry of [ 6608-47-5 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.01
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.11
Solubility : 9.75 mg/ml ; 0.0771 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 5.56 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 18.9 mg/ml ; 0.149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 6608-47-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P337+P313-P403+P235 UN#:3265
Hazard Statements:H302-H315-H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6608-47-5 ]

* 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.

  • Upstream synthesis route of [ 6608-47-5 ]
  • Downstream synthetic route of [ 6608-47-5 ]

[ 6608-47-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1622-32-8 ]
  • [ 6608-47-5 ]
YieldReaction ConditionsOperation in experiment
69.6% With 2,6-dimethylpyridine In diethyl ether at -60 - 25℃; for 0.75 h; Stirrer,thermometer,Into a three-necked flask having an internal volume of 300 mL equipped with a dropping funnel,25.7 g (0.158 mol) of 2-chloroethanesulfonyl chloride,150 mL of diethyl ether was charged,And cooled to -60 ° C. with stirring.To the dropping funnel, 2,6-lutidine20.2 g (0.189 mol)And 30 mL of diethyl ether, and the mixture was added dropwise at an internal temperature of -61 ° C. over 5 minutes.After completion of the dropwise addition, the reaction mixture was stirred at an internal temperature of -60 ° C. for 5 minutes,The temperature was raised to 25 ° C. and stirred for 45 minutes.Then, the inner temperature was cooled to 5 ° C., and 20 mL of a 1percent sulfuric acid aqueous solution was added. Subsequently, the organic layer obtained by separation was washed with 20 mL of water, and then the organic layer was washed with 20percent aqueous sodium chloride solution. Sodium sulfate was added to the obtained organic layer, followed by drying and filtration. The filtrate was concentrated under reduced pressure to obtain 19 g of a black oil. This oil was subjected to simple distillation under conditions of 13.3 Pa at 45 ° C. to obtain 14.35 g (purity: 97.3percent, 0.11 mol) of vinyl chlorosulfone having the following structure (yield: 69.6percent).
63%
Stage #1: With 2,6-dimethylpyridine In diethyl ether at -60 - 20℃;
Stage #2: With sulfuric acid In diethyl ether; water at 0℃;
Ethenesulfonyl chloride. A stirred solution of 2-chloroethanesulfonyl chloride (50 g, 0.307 mol) in dry ether (400 ML) was treated at-60 °C to-50 °C under an atmosphere of nitrogen with a solution of 2,6-lutidine (42.2 mL, 0.36 mol) in dry ether (60 mL) and then with a further portion of dry ether (200 mL). The stirred reaction mixture was allowed to warm to room temperature, cooled to 0 °C and then treated slowly with dilute aqueous sulfuric acid (1percent; 125 mL). The ethereal phase was separated, washed with dilute aqueous sulfuric acid (1 percent ; 125 mL) and brine (2 X 120 mL), dried over magnesium sulfate, and concentrated under reduced pressure (500 mm Hg) to give a crude oil that was purified by distillation to give ethenesulfonyl chloride (C. S. Rondestveldt, J. Amer. Chem. Soc., 76, 1954, 1926) (24.6 g, 63percent), b. p. 27. 2°C/0.2 mm Hg. 1H-NMR (CDCl3) δ 7.20 (dd, J = 16.2 and 9.4 Hz, 1H), 6.55 (dd, J= 16.2 and 1.7 Hz, 1H), and 6.24 (dd, J= 9.4 and 1.7 Hz, 1H).
Reference: [1] Organic Letters, 2010, vol. 12, # 2, p. 364 - 366
[2] Patent: JP5840146, 2016, B2, . Location in patent: Paragraph 0094; 0095
[3] Patent: WO2004/48350, 2004, A2, . Location in patent: Page 64-65
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2018, vol. 61, # 11, p. 847 - 856
[5] Journal of the American Chemical Society, 1954, vol. 76, p. 1926,1928
[6] Canadian Journal of Chemistry, 1984, vol. 62, # 10, p. 1977 - 1995
[7] Journal of the American Chemical Society, 1982, vol. 104, p. 7108
[8] Tetrahedron, 1996, vol. 52, # 15, p. 5591 - 5606
[9] Patent: US2007/232668, 2007, A1, . Location in patent: Page/Page column 22
[10] Patent: WO2009/11851, 2009, A1, . Location in patent: Page/Page column 452; 467
[11] Patent: US2009/130057, 2009, A1, . Location in patent: Page/Page column 56
[12] Tetrahedron Letters, 2011, vol. 52, # 45, p. 5934 - 5939
[13] Journal of the American Chemical Society, 2013, vol. 135, # 47, p. 17869 - 17880
[14] European Journal of Organic Chemistry, 2014, vol. 2014, # 15, p. 3210 - 3224
[15] Chemistry - A European Journal, 2015, vol. 21, # 18, p. 6906 - 6912
[16] Patent: WO2017/84630, 2017, A1, . Location in patent: Paragraph 00787
  • 2
  • [ 31469-08-6 ]
  • [ 6608-47-5 ]
YieldReaction ConditionsOperation in experiment
92% With triethylamine In dichloromethane at 20℃; General procedure: 1 mmol compound 2 was dissolve in 10~20 mL DCM. 2 equiv TEA was added dropwise at room temperature. Stirred for several minutes, the reaction mixture was washed with brine (5~10 mL). The organic layer was dried over anhydrous Na2SO4, filtered and concentrated to yield faintly yellow or colorless oil product with 85-95percent yield.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 34, p. 3234 - 3237
  • 3
  • [ 3039-83-6 ]
  • [ 101-54-2 ]
  • [ 77229-34-6 ]
  • [ 6608-47-5 ]
YieldReaction ConditionsOperation in experiment
81% With phosphorus pentachloride; triethylamine In toluene SYNTHESIS EXAMPLE 4
12.7 g (0.1 mole) of vinylsulfonyl chloride prepared from sodium vinylsulfonate and phosphorus pentachloride was added to 200 ml of toluene, and 18.4 g (0.1 mole) of p-aminodiphenylamine and 10 g of triethylamine were gradually added to the solution.
The mixture was stirred at 0° C. for 2 hours.
The resulting precipitate was separated to afford 22.2 g (yield 81percent) of N-(4-anilino)phenylvinylsulfonamide having a melting point of 126° C.
Reference: [1] Patent: US4298522, 1981, A,
  • 4
  • [ 3039-83-6 ]
  • [ 6608-47-5 ]
Reference: [1] Journal of Organic Chemistry, 1968, vol. 33, p. 4343 - 4346
  • 5
  • [ 15805-34-2 ]
  • [ 6608-47-5 ]
Reference: [1] Patent: US2772307, 1953, ,
  • 6
  • [ 75-84-3 ]
  • [ 31469-08-6 ]
  • [ 6608-47-5 ]
Reference: [1] Canadian Journal of Chemistry, 1988, vol. 66, p. 1109 - 1116
  • 7
  • [ 6608-47-5 ]
  • [ 124-40-3 ]
  • [ 7700-07-4 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 45, p. 5934 - 5939
  • 8
  • [ 6608-47-5 ]
  • [ 141-52-6 ]
  • [ 69371-75-1 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1968, p. 2895 - 2898
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