quinoline-6-sulfonic acid

• ChemBase ID: 286990
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: O=S(=O)(c1ccc2ncccc2c1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H7NO3S/c11-14(12,13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H,(H,11,12,13)
• InChIKey: PLUQFBYKHVFHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-6-sulfonic acid
• IUPAC Traditional name: quinoline-6-sulfonic acid
• Synonyms: Quinoline-6-sulfonic acid

Database IDs

• CAS Number: 65433-95-6
• MDL Number: MFCD01463483
• PubChem SID: 180672521
• PubChem CID: 316975

CALCULATED PROPERTIES

• Acid pKa: -2.7450533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0708673
• LogD (pH = 7.4): -1.0646743
• Log P: -1.2050924
• Molar Refractivity: 50.6018 cm^3
• Polarizability: 21.515545 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%