2-Fluorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	2905-21-7	MDL No. :	MFCD00042285
Formula :	C6H4ClFO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSZKAQCISWFDCQ-UHFFFAOYSA-N
M.W :	194.61	Pubchem ID :	137761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.48
TPSA :	42.52 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.417 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.535 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.117 mg/ml ; 0.000601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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