8-sulfanylquinoline-5-sulfonic acid

• ChemBase ID: 89342
• Molecular Formular: C9H7NO3S2
• Molecular Mass: 241.28678
• Monoisotopic Mass: 240.98673509
• SMILES: n1cccc2c1c(ccc2S(=O)(=O)O)S
• Canonical SMILES: Sc1ccc(c2c1nccc2)S(=O)(=O)O
• InChI: InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)
• InChIKey: PQQNQBAMHUJCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-sulfanylquinoline-5-sulfonic acid
• IUPAC Traditional name: 8-sulfanylquinoline-5-sulfonic acid
• Synonyms: 8-Mercaptoquinoline-5-sulphonic acid

Database IDs

• MDL Number: MFCD00631699
• PubChem SID: 162076222
• PubChem CID: 186870

CALCULATED PROPERTIES

• Acid pKa: -3.8583744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2351954
• LogD (pH = 7.4): -2.2653275
• Log P: -1.1077337
• Molar Refractivity: 58.6116 cm^3
• Polarizability: 24.575518 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-282°C

Safety Information

• Storage Warning: Irritant