2-oxo-1,2-dihydroquinoline-6-sulfonyl chloride

• ChemBase ID: 278913
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: S(=O)(=O)(c1cc2c([nH]c(=O)cc2)cc1)Cl
• Canonical SMILES: O=c1ccc2c([nH]1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClNO3S/c10-15(13,14)7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: YEYHIOACCQXLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-6-sulfonyl chloride
• IUPAC Traditional name: 2-oxo-1H-quinoline-6-sulfonyl chloride
• Synonyms: 2-oxo-1,2-dihydroquinoline-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD14585460
• PubChem SID: 164334823
• PubChem CID: 53414652

CALCULATED PROPERTIES

• Acid pKa: 13.112222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5434453
• LogD (pH = 7.4): 1.5434445
• Log P: 1.5434453
• Molar Refractivity: 59.4734 cm^3
• Polarizability: 22.275148 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): -1.16

Product Information

• Purity: 95%