4-bromopyridine-2-sulfonyl chloride

• ChemBase ID: 180390
• Molecular Formular: C5H3BrClNO2S
• Molecular Mass: 256.50482
• Monoisotopic Mass: 254.87563902
• SMILES: c1(cc(ccn1)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1ccnc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3BrClNO2S/c6-4-1-2-8-5(3-4)11(7,9)10/h1-3H
• InChIKey: IHFLWMCWRPGYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2-sulfonyl chloride
• IUPAC Traditional name: 4-bromopyridine-2-sulfonyl chloride
• Synonyms: 4-Bromo-pyridine-2-sulfonyl chloride; 4-bromopyridine-2-sulfonyl chloride

Database IDs

• CAS Number: 1060808-87-8
• PubChem SID: 164236300
• PubChem CID: 53302031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0650866
• LogD (pH = 7.4): 2.0650866
• Log P: 2.0650866
• Molar Refractivity: 46.0316 cm^3
• Polarizability: 18.650246 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%