5-bromo-2-chloropyridine-3-sulfonamide

• ChemBase ID: 241390
• Molecular Formular: C5H4BrClN2O2S
• Molecular Mass: 271.51946
• Monoisotopic Mass: 269.88653806
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)Cl)N
• Canonical SMILES: Brc1cnc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C5H4BrClN2O2S/c6-3-1-4(12(8,10)11)5(7)9-2-3/h1-2H,(H2,8,10,11)
• InChIKey: VCJIBCGLYQFTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3-sulfonamide
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3-sulfonamide
• Synonyms: 5-bromo-2-chloropyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD14619365
• PubChem SID: 164297300
• PubChem CID: 60779916

CALCULATED PROPERTIES

• Acid pKa: 7.8608456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95290637
• LogD (pH = 7.4): 0.84232324
• Log P: 0.95457864
• Molar Refractivity: 49.5479 cm^3
• Polarizability: 19.891161 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%