39234-86-1 3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride

Introduction

CAS No. :	39234-86-1	MDL No. :	MFCD00014725
Formula :	C8H3ClF6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTRCVKADYDVSLI-UHFFFAOYSA-N
M.W :	312.62	Pubchem ID :	520945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.53
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	7.04
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00951 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00417 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00632 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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