2,4,5-Trifluorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	220227-21-4	MDL No. :	MFCD00077600
Formula :	C6H2ClF3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STCZWXXRRTWRSK-UHFFFAOYSA-N
M.W :	230.59	Pubchem ID :	2776979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.4
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.251 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.384 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0379 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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