3-Bromo-5-methylbenzene-1-sulfonyl chloride

Introduction

CAS No. :	885520-33-2	MDL No. :	MFCD07781544
Formula :	C7H6BrClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSYSYHSTNHHVJL-UHFFFAOYSA-N
M.W :	269.54	Pubchem ID :	24728161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.19
TPSA :	42.52 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0531 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0747 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0179 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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