8-hydroxyquinoline-7-sulfonic acid

• ChemBase ID: 111970
• Molecular Formular: C9H7NO4S
• Molecular Mass: 225.22118
• Monoisotopic Mass: 225.00957871
• SMILES: Oc1c(ccc2c1nccc2)S(=O)(=O)O
• Canonical SMILES: Oc1c2ncccc2ccc1S(=O)(=O)O
• InChI: InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)
• InChIKey: QXHJNLDRTOHWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-7-sulfonic acid
• IUPAC Traditional name: 8-hydroxyquinoline-7-sulfonic acid
• Synonyms: 8-HYDROXYQUINOLINE-7-SULFONIC ACID

Database IDs

• PubChem SID: 162106601
• PubChem CID: 10027071

CALCULATED PROPERTIES

• Polarizability: 22.158075 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -4.01364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71844965
• LogD (pH = 7.4): -0.71822196
• Log P: -0.8580832
• Molar Refractivity: 52.5827 cm^3

DETAILS

MP Biomedicals - 05222011

MP Biomedicals Rare Chemical collection