2-(2,2-Difluoroethoxy)-6-(trifluoromethyl)benzene-1-sulfonyl chloride

Introduction

CAS No. :	865352-01-8	MDL No. :	MFCD26142688
Formula :	C9H6ClF5O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTNQLYAGRKNWMQ-UHFFFAOYSA-N
M.W :	324.65	Pubchem ID :	16050308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.93
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	6.35
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0285 mg/ml ; 0.0000879 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0122 mg/ml ; 0.0000375 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00907 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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