5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid

C9H8ClFO4S — CID 43140650

IUPAC5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
SMILESCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C9H8ClFO4S/c1-2-16(14,15)7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyYRIYZNPLYZJUJZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.97
Rot. Bonds3

About 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid

5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid (PubChem CID 43140650) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
PubChem CID43140650
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Name5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
SMILESCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C9H8ClFO4S/c1-2-16(14,15)7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyYRIYZNPLYZJUJZ-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
CID 43323203
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid (CID 43140650) is 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid is CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid?
The InChIKey is YRIYZNPLYZJUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-2-16(14,15)7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid?
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid has a molecular weight of 266.68 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43140650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).