4-Chloro-3-(chlorosulfonyl)benzoic acid

Introduction

CAS No. :	2494-79-3	MDL No. :	MFCD00625723
Formula :	C7H4Cl2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYBQQYNSZYSUMT-UHFFFAOYSA-N
M.W :	255.08	Pubchem ID :	75613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.49
TPSA :	79.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.3 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.1 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.298 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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