Lithium trifluoromethanesulfonate

Introduction

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	Chemical Name :	Lithium trifluoromethanesulfonate

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

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

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