Fluoromethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	114435-86-8	MDL No. :	MFCD20482732
Formula :	C8H9FO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFCGZPLGJZELOK-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	13862289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.64
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.741 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.514 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.148 mg/ml ; 0.000724 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:	P210-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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