4-fluoro-2-methylsulfonylbenzoic acid

C8H7FO4S — CID 54524852

IUPAC4-fluoro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyYSKQEPQCWXZHPF-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.93
Rot. Bonds2

About 4-fluoro-2-methylsulfonylbenzoic acid

4-fluoro-2-methylsulfonylbenzoic acid (PubChem CID 54524852) has the molecular formula C8H7FO4S and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methylsulfonylbenzoic acid
PubChem CID54524852
Molecular FormulaC8H7FO4S
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name4-fluoro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyYSKQEPQCWXZHPF-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
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4-fluoro-2-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
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4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
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2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
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2-acetyl-5-fluorobenzoic acid
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4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-methylsulfonylbenzoic acid (CID 54524852) is 4-fluoro-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methylsulfonylbenzoic acid?
The InChIKey is YSKQEPQCWXZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 4-fluoro-2-methylsulfonylbenzoic acid?
4-fluoro-2-methylsulfonylbenzoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 54524852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).