2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

C17H13NO4S — CID 45484408

IUPAC2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
InChIKeyRKFNSQLVEUDBPY-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.00
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (PubChem CID 45484408) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
PubChem CID45484408
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
InChIKeyRKFNSQLVEUDBPY-UHFFFAOYSA-N
XLogP3.00
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (CID 45484408) is 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The InChIKey is RKFNSQLVEUDBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 45484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).