5-bromo-2-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 259337
• Molecular Formular: C5H2BrCl2NO2S
• Molecular Mass: 290.94988
• Monoisotopic Mass: 288.83666667
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)Cl)Cl
• Canonical SMILES: Brc1cnc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C5H2BrCl2NO2S/c6-3-1-4(12(8,10)11)5(7)9-2-3/h1-2H
• InChIKey: ZRVOONOBKHYCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858018
• PubChem SID: 164315247
• PubChem CID: 45791413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2948508
• LogD (pH = 7.4): 2.2948508
• Log P: 2.2948508
• Molar Refractivity: 51.5842 cm^3
• Polarizability: 20.732515 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%