3-methylquinoline-8-sulfonic acid

• ChemBase ID: 174214
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1cc(c2c(c1)cc(cn2)C)S(=O)(=O)O
• Canonical SMILES: Cc1cnc2c(c1)cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H9NO3S/c1-7-5-8-3-2-4-9(15(12,13)14)10(8)11-6-7/h2-6H,1H3,(H,12,13,14)
• InChIKey: BTBNYOKJERLLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoline-8-sulfonic acid
• IUPAC Traditional name: 3-methylquinoline-8-sulfonic acid
• Synonyms: 3-Methylquinoline-8-sulfonic Acid; 3-Methyl-8-quinolinesulfonic Acid

Database IDs

• CAS Number: 153886-69-2
• PubChem SID: 164230124
• PubChem CID: 19382410

CALCULATED PROPERTIES

• Acid pKa: -3.3539739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5526025
• LogD (pH = 7.4): -0.5511884
• Log P: -0.68977165
• Molar Refractivity: 55.643 cm^3
• Polarizability: 23.283693 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true