Ethenesulfonyl chloride

Introduction

CAS No. :	6608-47-5	MDL No. :	MFCD19200056
Formula :	C2H3ClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFOZNPPBKHYHQD-UHFFFAOYSA-N
M.W :	126.56	Pubchem ID :	533445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.01
TPSA :	42.52 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	9.75 mg/ml ; 0.0771 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.56 mg/ml ; 0.0439 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	18.9 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P337+P313-P403+P235	UN#:	3265
Hazard Statements:	H302-H315-H335-H314	Packing Group:	Ⅲ
GHS Pictogram:

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