5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid

C9H7ClF2O4S — CID 80694120

IUPAC5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCF)c1F
InChIInChI=1S/C9H7ClF2O4S/c10-5-3-6(9(13)14)8(12)7(4-5)17(15,16)2-1-11/h3-4H,1-2H2,(H,13,14)
InChIKeyPZPISAXTDQMSRE-UHFFFAOYSA-N
MW284.67 g/mol
LogP1.92
Rot. Bonds4

About 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid (PubChem CID 80694120) has the molecular formula C9H7ClF2O4S and a molecular weight of 284.67 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
PubChem CID80694120
Molecular FormulaC9H7ClF2O4S
Molecular Weight284.67 g/mol
Exact Mass283.97
IUPAC Name5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCF)c1F
InChIInChI=1S/C9H7ClF2O4S/c10-5-3-6(9(13)14)8(12)7(4-5)17(15,16)2-1-11/h3-4H,1-2H2,(H,13,14)
InChIKeyPZPISAXTDQMSRE-UHFFFAOYSA-N
XLogP1.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
CID 43323203
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid (CID 80694120) is 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)CCF)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid?
The InChIKey is PZPISAXTDQMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O4S/c10-5-3-6(9(13)14)8(12)7(4-5)17(15,16)2-1-11/h3-4H,1-2H2,(H,13,14).
What are the key properties of 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid has a molecular weight of 284.67 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 80694120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).