pyridine-4-sulfonyl chloride

• ChemBase ID: 806227
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: n1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccncc1
• InChI: InChI=1S/C5H4ClNO2S/c6-10(8,9)5-1-3-7-4-2-5/h1-4H
• InChIKey: NHMOJCOXIZRTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-sulfonyl chloride
• IUPAC Traditional name: pyridine-4-sulfonyl chloride
• Synonyms: PYRIDINE-4-SULFONYL CHLORIDE

Database IDs

• CAS Number: 134479-04-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70185846
• LogD (pH = 7.4): 0.70187616
• Log P: 0.7018764
• Molar Refractivity: 38.0953 cm^3
• Polarizability: 15.574984 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%