5-(Chlorosulfonyl)-2-fluorobenzoic acid

Introduction

CAS No. :	37098-75-2	MDL No. :	MFCD03030335
Formula :	C7H4ClFO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CISMZCVQNVNWJW-UHFFFAOYSA-N
M.W :	238.62	Pubchem ID :	608984
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 :	1.0
Molar Refractivity :	46.44
TPSA :	79.82 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.416 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.122 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.601 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine