quinoline-8-sulfonamide

• ChemBase ID: 35100
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C9H8N2O2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H2,10,12,13)
• InChIKey: ZTYZEUXZHGOXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-8-sulfonamide
• IUPAC Traditional name: 8-sulfonamidoquinoline
• Synonyms: Quinoline-8-sulfonamide

Database IDs

• CAS Number: 35203-91-9
• MDL Number: MFCD01191906
• PubChem SID: 160998407
• PubChem CID: 94464

CALCULATED PROPERTIES

• Acid pKa: 9.570448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7368945
• LogD (pH = 7.4): 0.7343423
• Log P: 0.73693126
• Molar Refractivity: 52.1372 cm^3
• Polarizability: 22.21806 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.865

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%