3-Bromo-5-fluorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	1214342-44-5	MDL No. :	MFCD13185364
Formula :	C6H3BrClFO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZJBQCUMWMMHMK-UHFFFAOYSA-N
M.W :	273.51	Pubchem ID :	51000079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.18
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0743 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.141 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0233 mg/ml ; 0.0000853 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

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

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