2-Chloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride

Introduction

CAS No. :	175205-54-6	MDL No. :	MFCD00052912
Formula :	C7H3Cl2F3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJXDBSSSDPOAFI-UHFFFAOYSA-N
M.W :	279.06	Pubchem ID :	2736675
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 :	49.54
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.034 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0258 mg/ml ; 0.0000924 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0102 mg/ml ; 0.0000364 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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