5-Bromo-2-thiophenesulfonyl Chloride

Introduction

CAS No. :	55854-46-1	MDL No. :	MFCD00084909
Formula :	C4H2BrClO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGYBIEOLAFYDEC-UHFFFAOYSA-N
M.W :	261.54	Pubchem ID :	2733924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	45.1
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0595 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0194 mg/ml ; 0.0000742 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.226 mg/ml ; 0.000865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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