6-chloro-2-oxo-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 256142
• Molecular Formular: C9H7Cl2NO3S
• Molecular Mass: 280.12778
• Monoisotopic Mass: 278.95236945
• SMILES: S(=O)(=O)(c1cc2NC(=O)CCc2cc1Cl)Cl
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7Cl2NO3S/c10-6-3-5-1-2-9(13)12-7(5)4-8(6)16(11,14)15/h3-4H,1-2H2,(H,12,13)
• InChIKey: ZQKIWEZDMUNODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-2-oxo-3,4-dihydro-1H-quinoline-7-sulfonyl chloride
• Synonyms: 6-chloro-2-oxo-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD10686776
• PubChem SID: 164312052
• PubChem CID: 42956416

CALCULATED PROPERTIES

• Log P: 2.0669665
• Molar Refractivity: 63.1849 cm^3
• Polarizability: 24.442223 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.418511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0669665
• LogD (pH = 7.4): 2.066966

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%