2-(4-fluoro-3-methylsulfonylphenyl)acetic acid

C9H9FO4S — CID 22315312

IUPAC2-(4-fluoro-3-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C9H9FO4S/c1-15(13,14)8-4-6(5-9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyCFKFFVVIIYASNU-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.86
Rot. Bonds3

About 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid

2-(4-fluoro-3-methylsulfonylphenyl)acetic acid (PubChem CID 22315312) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methylsulfonylphenyl)acetic acid
PubChem CID22315312
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name2-(4-fluoro-3-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C9H9FO4S/c1-15(13,14)8-4-6(5-9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyCFKFFVVIIYASNU-UHFFFAOYSA-N
XLogP0.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid (CID 22315312) is 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid is CS(=O)(=O)c1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid?
The InChIKey is CFKFFVVIIYASNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-15(13,14)8-4-6(5-9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid?
2-(4-fluoro-3-methylsulfonylphenyl)acetic acid has a molecular weight of 232.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 22315312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).