Home Cart 0 Sign in  

[ CAS No. 33454-82-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33454-82-9
Chemical Structure| 33454-82-9
Structure of 33454-82-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 33454-82-9 ]

Related Doc. of [ 33454-82-9 ]

Alternatived Products of [ 33454-82-9 ]

Product Details of [ 33454-82-9 ]

CAS No. :33454-82-9 MDL No. :MFCD00013227
Formula : CF3LiO3S Boiling Point : -
Linear Structure Formula :- InChI Key :MCVFFRWZNYZUIJ-UHFFFAOYSA-M
M.W : 156.01 Pubchem ID :3664839
Synonyms :
Triflate lithium;Trifluoromethylsulfonate lithium;Trifluoromethanesulphonic acid lithium

Calculated chemistry of [ 33454-82-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 15.8
TPSA : 65.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.07
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : -1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.94
Solubility : 17.8 mg/ml ; 0.114 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 8.56 mg/ml ; 0.0549 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 124.0 mg/ml ; 0.798 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 33454-82-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33454-82-9 ]

* 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 [ 33454-82-9 ]
  • Downstream synthetic route of [ 33454-82-9 ]

[ 33454-82-9 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 74-85-1 ]
  • [ 33454-82-9 ]
  • [ 103935-47-3 ]
  • [ 106-93-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 1546 - 1547[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 8, p. 1768 - 1769
  • 2
  • [ 335-05-7 ]
  • [ 33454-82-9 ]
YieldReaction ConditionsOperation in experiment
1001 g With calcium oxide; lithium hydroxide In water for 9.5 h; A 316L stainless steel autoclave was charged with 1678 g of a 10.0percent aqueous solution of lithium hydroxide and 424 g of calcium oxide, and the temperature was raised to 85 ° C, and the mixture was stirred for 3 hours. The reaction pressure was controlled by continuously feeding the trifluoromethane sulfonyl fluoride gas The reaction time is 3.5 hours, then the reaction is kept for 3 hours, and then the temperature is lowered to 25 DEG C; and the reaction liquid is filtered to obtain the air-dried product, which has the following characteristics: The lithium trifluoromethanesulfonate aqueous solution had a concentration of 40.05percent, pH = 14 and F = 5 ppm, and the ICP detection was 0.3 ppm of Fe and 0.12 ppm of Ni. Fluoride ion concentration <10ppm, Fe <1ppm, Ni <1ppm, indicating that the reaction of 316L stainless steel corrosion, the method greatly reduces the corrosion of equipment, equipment can greatly extend the service life and maintenance costs.
Reference: [1] Patent: CN105693561, 2016, A, . Location in patent: Paragraph 0030
  • 3
  • [ 1493-13-6 ]
  • [ 33454-82-9 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 97, p. 54854 - 54863
  • 4
  • [ 72971-96-1 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Fluorine Chemistry, 2002, vol. 117, # 1, p. 13 - 16
  • 5
  • [ 2794-60-7 ]
  • [ 1310-65-2 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Chemical and Engineering Data, [2] Journal of Chemical and Engineering Data, 1971, vol. 16, p. 368 - 370
[3] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,
  • 6
  • [ 2794-60-7 ]
  • [ 33454-82-9 ]
Reference: [1] Canadian Journal of Chemistry, 1980, vol. 58, # 1, p. 22 - 29
  • 7
  • [ 4167-85-5 ]
  • [ 135580-50-6 ]
  • [ 1493-13-6 ]
  • [ 124-40-3 ]
  • [ 135580-44-8 ]
  • [ 33454-82-9 ]
  • [ 79430-76-5 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 8
  • [ 27607-86-9 ]
  • [ 4039-32-1 ]
  • [ 135580-43-7 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 9
  • [ 27607-86-9 ]
  • [ 4440-01-1 ]
  • [ 135580-42-6 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 10
  • [ 27607-78-9 ]
  • [ 3839-32-5 ]
  • [ 135580-38-0 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 11
  • [ 27607-78-9 ]
  • [ 4167-90-2 ]
  • [ 135580-39-1 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 12
  • [ 27607-86-9 ]
  • [ 65567-06-8 ]
  • [ 135604-57-8 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 3, p. 377 - 383
  • 13
  • [ 675825-21-5 ]
  • [ 34946-82-2 ]
  • [ 33454-82-9 ]
Reference: [1] Tetrahedron Letters, 1977, # 42, p. 3741 - 3742
[2] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,
  • 14
  • [ 34946-82-2 ]
  • [ 27557-78-4 ]
  • [ 33454-82-9 ]
Reference: [1] Tetrahedron Letters, 1977, # 42, p. 3741 - 3742
[2] , Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120,
  • 15
  • [ 1493-13-6 ]
  • [ 1310-65-2 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1957, p. 2640 - 2645
[3] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.1, page 76 - 99,
  • 16
  • [ 335-05-7 ]
  • [ 1310-65-2 ]
  • [ 33454-82-9 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1957, p. 2640 - 2645
[3] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.1, page 76 - 99,
  • 17
  • [ 108-75-8 ]
  • [ 33454-82-9 ]
  • [ 107264-00-6 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 11, p. 2151 - 2158
Same Skeleton Products
Historical Records