Prop-2-ene-1-sulfonyl chloride

Introduction

CAS No. :	14418-84-9	MDL No. :	MFCD08059789
Formula :	C3H5ClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAHFRWRQQDVWPX-UHFFFAOYSA-N
M.W :	140.59	Pubchem ID :	534496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.82
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.31 mg/ml ; 0.0591 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.32 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.0 mg/ml ; 0.0569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P240-P241-P242-P243-P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2920
Hazard Statements:	H226-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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