6-bromo-2-hydroxy-4-oxo-1,4-dihydroquinoline-8-sulfonamide

• ChemBase ID: 246526
• Molecular Formular: C9H7BrN2O4S
• Molecular Mass: 319.13188
• Monoisotopic Mass: 317.93098971
• SMILES: S(=O)(=O)(c1c2c(c(=O)cc([nH]2)O)cc(c1)Br)N
• Canonical SMILES: Brc1cc2c(=O)cc([nH]c2c(c1)S(=O)(=O)N)O
• InChI: InChI=1S/C9H7BrN2O4S/c10-4-1-5-6(13)3-8(14)12-9(5)7(2-4)17(11,15)16/h1-3H,(H2,11,15,16)(H2,12,13,14)
• InChIKey: IFKHELPAGJPQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144318
• PubChem SID: 164302436
• PubChem CID: 71758019

CALCULATED PROPERTIES

• Acid pKa: 7.76618
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4583892
• LogD (pH = 7.4): 1.3072709
• Log P: 1.4606949
• Molar Refractivity: 76.0779 cm^3
• Polarizability: 25.098701 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.864

Product Information

• Purity: 95%