3-Chloro-4-methylbenzene-1-sulfonyl chloride

Introduction

CAS No. :	42413-03-6	MDL No. :	MFCD00203987
Formula :	C7H6Cl2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNYVVCRRZRVBDD-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	259744
Synonyms :		Chemical Name :	3-Chloro-4-methylbenzene-1-sulfonyl chloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.5
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0336 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0138 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0253 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H317-H412	Packing Group:	Ⅱ
GHS Pictogram:

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