2-(quinoline-8-sulfonamido)acetic acid

• ChemBase ID: 11062
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C11H10N2O4S/c14-10(15)7-13-18(16,17)9-5-1-3-8-4-2-6-12-11(8)9/h1-6,13H,7H2,(H,14,15)
• InChIKey: SRSWCYQJDZNZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoline-8-sulfonamido)acetic acid
• IUPAC Traditional name: quinoline-8-sulfonamidoacetic acid
• Synonyms: (Quinoline-8-sulfonylamino)acetic acid

Database IDs

• CAS Number: 115241-94-6
• MDL Number: MFCD00724945
• PubChem SID: 160974369
• PubChem CID: 781347

CALCULATED PROPERTIES

• Acid pKa: 3.097732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9364663
• LogD (pH = 7.4): -3.026422
• Log P: 0.43859062
• Molar Refractivity: 63.1185 cm^3
• Polarizability: 26.4508 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false