3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid

C13H11NO4S — CID 53224225

IUPAC3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C13H11NO4S/c1-19(17,18)10-4-2-9(3-5-10)12-8-14-7-6-11(12)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyHNIXRJDHALPOFX-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.85
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid

3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid (PubChem CID 53224225) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
PubChem CID53224225
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C13H11NO4S/c1-19(17,18)10-4-2-9(3-5-10)12-8-14-7-6-11(12)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyHNIXRJDHALPOFX-UHFFFAOYSA-N
XLogP1.85
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid (CID 53224225) is 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid?
The InChIKey is HNIXRJDHALPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-19(17,18)10-4-2-9(3-5-10)12-8-14-7-6-11(12)13(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid?
3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 53224225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).