3-Bromo-5-(trifluoromethyl)benzenesulphonylchloride

Introduction

CAS No. :	351003-46-8	MDL No. :	MFCD03094393
Formula :	C7H3BrClF3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBUJCZFWJSUTSN-UHFFFAOYSA-N
M.W :	323.52	Pubchem ID :	2778610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.23
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0192 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0259 mg/ml ; 0.00008 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00718 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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