2-Fluoro-5-nitrobenzenesulfonyl chloride

Introduction

CAS No. :	713-21-3	MDL No. :	MFCD08443561
Formula :	C6H3ClFNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQHGELUKJYOETQ-UHFFFAOYSA-N
M.W :	239.61	Pubchem ID :	12904372
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 :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.491 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.108 mg/ml ; 0.00045 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 :	2.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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