pyridine-4-sulfonyl chloride hydrochloride

• ChemBase ID: 289367
• Molecular Formular: C5H5Cl2NO2S
• Molecular Mass: 214.0697
• Monoisotopic Mass: 212.94180477
• SMILES: Cl.ClS(=O)(=O)c1ccncc1
• Canonical SMILES: ClS(=O)(=O)c1ccncc1.Cl
• InChI: InChI=1S/C5H4ClNO2S.ClH/c6-10(8,9)5-1-3-7-4-2-5;/h1-4H;1H
• InChIKey: ZBDTZCIVBAUGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-sulfonyl chloride hydrochloride
• IUPAC Traditional name: pyridine-4-sulfonyl chloride hydrochloride
• Synonyms: Pyridine-4-sulfonyl chloride hydrochloride; 4-PYRIDINESULFONYL CHLORIDE HYDROCHLORIDE

Database IDs

• CAS Number: 489430-50-4
• MDL Number: MFCD04973456
• PubChem SID: 180674898
• PubChem CID: 22034080

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: 95+%; 98%