4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid

C13H11NO4S — CID 53224214

IUPAC4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C13H11NO4S/c1-19(17,18)11-4-2-3-9(7-11)10-5-6-14-12(8-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyIOQNMPPMHKLCEB-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.85
Rot. Bonds3

About 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid

4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid (PubChem CID 53224214) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
PubChem CID53224214
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C13H11NO4S/c1-19(17,18)11-4-2-3-9(7-11)10-5-6-14-12(8-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyIOQNMPPMHKLCEB-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 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid (CID 53224214) is 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid is CS(=O)(=O)c1cccc(-c2ccnc(C(=O)O)c2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid?
The InChIKey is IOQNMPPMHKLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-19(17,18)11-4-2-3-9(7-11)10-5-6-14-12(8-10)13(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid?
4-(3-methylsulfonylphenyl)pyridine-2-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 4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 53224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).