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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
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.17 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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. |