3-bromopyridine-4-sulfonyl chloride

• ChemBase ID: 808918
• Molecular Formular: C5H3BrClNO2S
• Molecular Mass: 256.50482
• Monoisotopic Mass: 254.87563902
• SMILES: n1cc(c(cc1)S(=O)(=O)Cl)Br
• Canonical SMILES: Brc1cnccc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H3BrClNO2S/c6-4-3-8-2-1-5(4)11(7,9)10/h1-3H
• InChIKey: ROJXVEVYKKTMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-4-sulfonyl chloride
• IUPAC Traditional name: 3-bromopyridine-4-sulfonyl chloride
• Synonyms: 3-BROMO-PYRIDINE-4-SULFONYL CHLORIDE

Database IDs

• CAS Number: 886371-33-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4706285
• LogD (pH = 7.4): 1.470629
• Log P: 1.4706291
• Molar Refractivity: 45.7181 cm^3
• Polarizability: 18.650068 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%