4-Chlorobenzenesulfonic acid

Introduction

CAS No. :	98-66-8	MDL No. :	MFCD00065342
Formula :	C6H5ClO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RJWBTWIBUIGANW-UHFFFAOYSA-N
M.W :	192.62	Pubchem ID :	7400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.31
TPSA :	62.75 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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	28.1 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	199.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.827 mg/ml ; 0.0043 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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