4-(Bromomethyl)benzenesulfonyl chloride

Introduction

CAS No. :	66176-39-4	MDL No. :	MFCD00156129
Formula :	C7H6BrClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXTQWYZHHMQSQH-UHFFFAOYSA-N
M.W :	269.54	Pubchem ID :	2734409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.36
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.128 mg/ml ; 0.000474 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.247 mg/ml ; 0.000915 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0172 mg/ml ; 0.0000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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