Ethanesulfonyl chloride

Introduction

CAS No. :	594-44-5	MDL No. :	MFCD00007460
Formula :	C2H5ClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRYHCSODNHYDPU-UHFFFAOYSA-N
M.W :	128.58	Pubchem ID :	11667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.49
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	11.6 mg/ml ; 0.0904 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.7 mg/ml ; 0.0599 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	8.61 mg/ml ; 0.067 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P280-P284-P302+P350-P305+P351+P338-P310	UN#:	2927
Hazard Statements:	H302-H310-H314-H330	Packing Group:	Ⅱ
GHS Pictogram:

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