Propane-1-sulfonyl chloride

Introduction

CAS No. :	10147-36-1	MDL No. :	MFCD00007462
Formula :	C3H7ClO2S	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2CH2SO2Cl	InChI Key :	KPBSJEBFALFJTO-UHFFFAOYSA-N
M.W :	142.60	Pubchem ID :	66279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.29
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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.7 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.41 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.64 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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