[4-(Trifluoromethyl)phenyl]methanesulfonyl chloride

Introduction

CAS No. :	163295-75-8	MDL No. :	MFCD01631932
Formula :	C8H6ClF3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKBNUPMMAGEQAT-UHFFFAOYSA-N
M.W :	258.65	Pubchem ID :	594332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.17
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.134 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.124 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0151 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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