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

• ChemBase ID: 258731
• Molecular Formular: C9H7ClFNO3S
• Molecular Mass: 263.6731832
• Monoisotopic Mass: 262.98191999
• SMILES: S(=O)(=O)(c1c(cc2NC(=O)CCc2c1)F)Cl
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)S(=O)(=O)Cl)F
• InChI: InChI=1S/C9H7ClFNO3S/c10-16(14,15)8-3-5-1-2-9(13)12-7(5)4-6(8)11/h3-4H,1-2H2,(H,12,13)
• InChIKey: JAVJJVPJXZDEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857862
• PubChem SID: 164314641
• PubChem CID: 43457407

CALCULATED PROPERTIES

• Acid pKa: 12.715057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6056238
• LogD (pH = 7.4): 1.6056218
• Log P: 1.6056238
• Molar Refractivity: 58.5965 cm^3
• Polarizability: 22.271223 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.275

Product Information

• Purity: 95%