quinoline-4-sulfonic acid

• ChemBase ID: 270326
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: S(=O)(=O)(c1c2c(ncc1)cccc2)O
• Canonical SMILES: OS(=O)(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C9H7NO3S/c11-14(12,13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,11,12,13)
• InChIKey: UJRYDUDEJGXDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-4-sulfonic acid
• IUPAC Traditional name: quinoline-4-sulfonic acid
• Synonyms: quinoline-4-sulfonic acid

Database IDs

• MDL Number: MFCD03426331
• PubChem SID: 164326236
• PubChem CID: 4462285

CALCULATED PROPERTIES

• Acid pKa: -4.656983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0652052
• LogD (pH = 7.4): -1.0645994
• Log P: -1.2052897
• Molar Refractivity: 50.6018 cm^3
• Polarizability: 21.5253 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): -0.758

Product Information

• Purity: 95%