3-Fluoro-4-nitrobenzene-1-sulfonyl chloride

Introduction

CAS No. :	86156-93-6	MDL No. :	MFCD03412240
Formula :	C6H3ClFNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAWFUSFNPBRQDE-UHFFFAOYSA-N
M.W :	239.61	Pubchem ID :	15569555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.31
TPSA :	88.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.559 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.134 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.595 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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