5-bromo-6-chloropyridine-3-sulfonamide

• ChemBase ID: 282570
• Molecular Formular: C5H4BrClN2O2S
• Molecular Mass: 271.51946
• Monoisotopic Mass: 269.88653806
• SMILES: S(=O)(=O)(c1cc(c(nc1)Cl)Br)N
• Canonical SMILES: Clc1ncc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C5H4BrClN2O2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H,(H2,8,10,11)
• InChIKey: XAWYSMUSUNJJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-sulfonamide
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-sulfonamide
• Synonyms: 5-bromo-6-chloropyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD03504951
• PubChem SID: 180668101
• PubChem CID: 4730022

CALCULATED PROPERTIES

• Acid pKa: 8.43087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9541278
• LogD (pH = 7.4): 0.92049193
• Log P: 0.95457864
• Molar Refractivity: 49.5479 cm^3
• Polarizability: 19.885714 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%