3-Chloro-4-cyanobenzene-1-sulfonyl chloride

Introduction

CAS No. :	213130-43-9	MDL No. :	MFCD09812743
Formula :	C7H3Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWCNCOCJCVWMBX-UHFFFAOYSA-N
M.W :	236.08	Pubchem ID :	18071892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.25
TPSA :	66.31 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.347 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.231 mg/ml ; 0.00098 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0531 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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