Thiophene-2-sulfonyl chloride

Introduction

CAS No. :	16629-19-9	MDL No. :	MFCD00005426
Formula :	C4H3ClO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNNLHYZDXIBHKZ-UHFFFAOYSA-N
M.W :	182.65	Pubchem ID :	85518
Synonyms :		Chemical Name :	Thiophene-2-sulfonyl chloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.4
TPSA :	70.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.63 mg/ml ; 0.00895 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.05 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.13 mg/ml ; 0.00621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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