pyridine-3-sulfonyl chloride hydrochloride

• ChemBase ID: 17702
• Molecular Formular: C5H5Cl2NO2S
• Molecular Mass: 214.0697
• Monoisotopic Mass: 212.94180477
• SMILES: c1(cccnc1)S(=O)(=O)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1cccnc1.Cl
• InChI: InChI=1S/C5H4ClNO2S.ClH/c6-10(8,9)5-2-1-3-7-4-5;/h1-4H;1H
• InChIKey: VIVPWOMJFLICOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-sulfonyl chloride hydrochloride
• IUPAC Traditional name: pyridine-3-sulfonyl chloride hydrochloride
• Synonyms: Pyridine-3-sulfonyl chloride hydrochloride; Pyridine-3-sulphonyl chloride hydrochloride, tech

Database IDs

• CAS Number: 16133-25-8; 42899-76-3
• MDL Number: MFCD04035552
• PubChem SID: 160981009
• PubChem CID: 12571517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70187306
• LogD (pH = 7.4): 0.7018764
• Log P: 0.7018764
• Molar Refractivity: 38.0953 cm^3
• Polarizability: 15.574764 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-126°C; 144-5°C
• Hydrophobicity(logP): -1.327

Safety Information

• Storage Warning: Corrosive/Store below -20C; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%