4-(Trifluoromethoxy)phenylmethanesulfonyl chloride

Introduction

CAS No. :	683813-55-0	MDL No. :	MFCD09811274
Formula :	C8H6ClF3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMHRLICMFSITAR-UHFFFAOYSA-N
M.W :	274.64	Pubchem ID :	18072683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.85
TPSA :	51.75 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0901 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0422 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0295 mg/ml ; 0.000107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P303+P361+P353-P210-P501-P260-P301+P330+P331-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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