Phenylmethanesulfonyl fluoride

Introduction

CAS No. :	329-98-6	MDL No. :	MFCD00007424
Formula :	C7H7FO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBYRMVIVWMBXKQ-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	4784
Synonyms :	NSC 88499;Benzylsulfonyl fluoride;Phenylmethylsulfonyl fluoride	Chemical Name :	Phenylmethanesulfonyl fluoride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.42
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.6 mg/ml ; 0.00921 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.55 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.173 mg/ml ; 0.000995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P280-P301+P310+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2928
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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