3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid

C14H11FO4S — CID 53228086

IUPAC3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C14H11FO4S/c1-20(18,19)11-4-2-3-9(7-11)12-6-5-10(14(16)17)8-13(12)15/h2-8H,1H3,(H,16,17)
InChIKeyLDAFLULPQFINMY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.59
Rot. Bonds3

About 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid

3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid (PubChem CID 53228086) has the molecular formula C14H11FO4S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
PubChem CID53228086
Molecular FormulaC14H11FO4S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C14H11FO4S/c1-20(18,19)11-4-2-3-9(7-11)12-6-5-10(14(16)17)8-13(12)15/h2-8H,1H3,(H,16,17)
InChIKeyLDAFLULPQFINMY-UHFFFAOYSA-N
XLogP2.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid (CID 53228086) is 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid is CS(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid?
The InChIKey is LDAFLULPQFINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S/c1-20(18,19)11-4-2-3-9(7-11)12-6-5-10(14(16)17)8-13(12)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid?
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53228086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).