6226-25-1|2,2,2-Trifluoroethyltrifluoromethanesulfonate

Introduction

CAS No. :	6226-25-1	MDL No. :	MFCD00671579
Formula :	C3H2F6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RTMMSCJWQYWMNK-UHFFFAOYSA-N
M.W :	232.10	Pubchem ID :	80366
Synonyms :		Chemical Name :	2,2,2-Trifluoroethyltrifluoromethanesulfonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.97
TPSA :	51.75 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.29 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.482 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	4.31 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P280-P284-P301+P310-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H301-H314-H330	Packing Group:	Ⅱ
GHS Pictogram:

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