Diphenyl(trifluoromethyl)sulfonium trifluoromethanesulfonate

Introduction

CAS No. :	147531-11-1	MDL No. :	MFCD12912173
Formula :	C14H10F6O3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YHEBUXDOUNWVNZ-UHFFFAOYSA-M
M.W :	404.35	Pubchem ID :	18401167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.63
TPSA :	90.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	7.9
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000477 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.21
Solubility :	0.000025 mg/ml ; 0.0000000619 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000487 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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