2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid

C13H10FNO4S — CID 150067365

IUPAC2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(F)cc1-c1cccnc1
InChIInChI=1S/C13H10FNO4S/c1-20(18,19)12-6-10(13(16)17)11(14)5-9(12)8-3-2-4-15-7-8/h2-7H,1H3,(H,16,17)
InChIKeyDOOABVHNDGMMOR-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.99
Rot. Bonds3

About 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid

2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid (PubChem CID 150067365) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid
PubChem CID150067365
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(F)cc1-c1cccnc1
InChIInChI=1S/C13H10FNO4S/c1-20(18,19)12-6-10(13(16)17)11(14)5-9(12)8-3-2-4-15-7-8/h2-7H,1H3,(H,16,17)
InChIKeyDOOABVHNDGMMOR-UHFFFAOYSA-N
XLogP1.99
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid?
The IUPAC name of 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid (CID 150067365) is 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)c(F)cc1-c1cccnc1.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid?
The InChIKey is DOOABVHNDGMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c1-20(18,19)12-6-10(13(16)17)11(14)5-9(12)8-3-2-4-15-7-8/h2-7H,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid?
2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 150067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).