bis(8-sulfanylquinoline-5-sulfonic acid) hydrate

• ChemBase ID: 82071
• Molecular Formular: C18H16N2O7S4
• Molecular Mass: 500.58884
• Monoisotopic Mass: 499.98403486
• SMILES: S(=O)(=O)(c1c2cccnc2c(cc1)S)O.S(=O)(=O)(c1c2c(c(cc1)S)nccc2)O.O
• Canonical SMILES: Sc1ccc(c2c1nccc2)S(=O)(=O)O.Sc1ccc(c2c1nccc2)S(=O)(=O)O.O
• InChI: InChI=1S/2C9H7NO3S2.H2O/c2*11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9;/h2*1-5,14H,(H,11,12,13);1H2
• InChIKey: CAGLZCAHEGZUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(8-sulfanylquinoline-5-sulfonic acid) hydrate
• IUPAC Traditional name: bis(8-sulfanylquinoline-5-sulfonic acid) hydrate
• Synonyms: 8-Sulphanyl-5-quinolinesulphonic acid hemihydrate

Database IDs

• CAS Number: 306935-17-1
• MDL Number: MFCD02090605
• PubChem SID: 162069190
• PubChem CID: 2778068

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: 2
• Lipinski's Rule of Five: false