103008-51-1 2-(Trifluoromethoxy)benzene-1-sulfonyl chloride

Introduction

CAS No. :	103008-51-1	MDL No. :	MFCD00052316
Formula :	C7H4ClF3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLTBWYIUMFEOTN-UHFFFAOYSA-N
M.W :	260.62	Pubchem ID :	2777215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.21
TPSA :	51.75 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0777 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0339 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0703 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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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