2-Bromobenzenesulphonyl chloride

Introduction

CAS No. :	2905-25-1	MDL No. :	MFCD00051971
Formula :	C6H4BrClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFPWGZNNRSQPBT-UHFFFAOYSA-N
M.W :	255.52	Pubchem ID :	520403
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.23
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.096 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.167 mg/ml ; 0.000655 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.041 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.0

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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