2-Propanesulfonyl chloride

Introduction

CAS No. :	10147-37-2	MDL No. :	MFCD00007453
Formula :	C3H7ClO2S	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHSO2Cl	InChI Key :	DRINJBFRTLBHNF-UHFFFAOYSA-N
M.W :	142.60	Pubchem ID :	82408
Synonyms :		Chemical Name :	2-Propanesulfonyl chloride

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 :	30.3
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.58 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	2.99 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	8.61 mg/ml ; 0.0604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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