5-bromopyridine-2-sulfonyl chloride

• ChemBase ID: 293364
• Molecular Formular: C5H3BrClNO2S
• Molecular Mass: 256.50482
• Monoisotopic Mass: 254.87563902
• SMILES: ClS(=O)(=O)c1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3BrClNO2S/c6-4-1-2-5(8-3-4)11(7,9)10/h1-3H
• InChIKey: CZPJXSLJOVFCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-sulfonyl chloride
• IUPAC Traditional name: 5-bromopyridine-2-sulfonyl chloride
• Synonyms: 5-Bromopyridine-2-sulfonyl chloride; 5-BROMO-PYRIDINE-2-SULFONYL CHLORIDE

Database IDs

• CAS Number: 874959-68-9
• MDL Number: MFCD06739112
• PubChem SID: 180678895
• PubChem CID: 44558097

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: 18.654032 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%