quinoline-2-sulfonic acid

• ChemBase ID: 59151
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1ccc2c(c1)ccc(n2)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C9H7NO3S/c11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,11,12,13)
• InChIKey: ZKIHLVYBGPFUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-sulfonic acid
• IUPAC Traditional name: quinoline-2-sulfonic acid
• Synonyms: Quinoline-2-sulfonic acid

Database IDs

• MDL Number: MFCD10574744
• PubChem SID: 162063914
• PubChem CID: 22506530

CALCULATED PROPERTIES

• Acid pKa: -2.7550457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47014028
• LogD (pH = 7.4): -0.47013414
• Log P: -0.7645089
• Molar Refractivity: 50.9153 cm^3
• Polarizability: 21.528662 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false