Cyclopropanesulfonylchloride

Introduction

CAS No. :	139631-62-2	MDL No. :	MFCD01631933
Formula :	C3H5ClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFWWSGFPICCWGU-UHFFFAOYSA-N
M.W :	140.59	Pubchem ID :	2760919
Synonyms :		Chemical Name :	Cyclopropanesulfonylchloride

Physicochemical Properties

Num. heavy atoms :	7
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 :	28.18
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	8.13 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.35 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	14.3 mg/ml ; 0.101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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