6-bromo-2-hydroxy-4-oxo-1,4-dihydroquinoline-8-sulfonyl chloride

• ChemBase ID: 246525
• Molecular Formular: C9H5BrClNO4S
• Molecular Mass: 338.5623
• Monoisotopic Mass: 336.88111833
• SMILES: S(=O)(=O)(c1c2c(c(=O)cc([nH]2)O)cc(c1)Br)Cl
• Canonical SMILES: Brc1cc2c(=O)cc([nH]c2c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C9H5BrClNO4S/c10-4-1-5-6(13)3-8(14)12-9(5)7(2-4)17(11,15)16/h1-3H,(H2,12,13,14)
• InChIKey: VNQYBPRDFLVSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydroxy-4-oxo-1,4-dihydroquinoline-8-sulfonyl chloride
• IUPAC Traditional name: 6-bromo-2-hydroxy-4-oxo-1H-quinoline-8-sulfonyl chloride
• Synonyms: 6-bromo-2-hydroxy-4-oxo-1,4-dihydroquinoline-8-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144317
• PubChem SID: 164302435
• PubChem CID: 71758018

CALCULATED PROPERTIES

• Acid pKa: 7.434886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7959876
• LogD (pH = 7.4): 2.519902
• Log P: 2.8009672
• Molar Refractivity: 78.1142 cm^3
• Polarizability: 25.928043 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.148

Product Information

• Purity: 95%