pyridine-2-sulfonyl chloride hydrochloride

• ChemBase ID: 177148
• Molecular Formular: C5H5Cl2NO2S
• Molecular Mass: 214.0697
• Monoisotopic Mass: 212.94180477
• SMILES: c1cccc(n1)S(=O)(=O)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccn1.Cl
• InChI: InChI=1S/C5H4ClNO2S.ClH/c6-10(8,9)5-3-1-2-4-7-5;/h1-4H;1H
• InChIKey: XAJWHCVLZBSLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-sulfonyl chloride hydrochloride
• IUPAC Traditional name: pyridine-2-sulfonyl chloride hydrochloride
• Synonyms: Pyridine-2-sulfonyl Chloride Monohydrochloride; 2-Chlorosulfonyl-pyridinium Chloride; 2-Pyridinesulfonyl Chloride, Hydrochloride; 2-PYRIDINESULFONYL CHLORIDE HYDROCHLORIDE

Database IDs

• CAS Number: 111480-84-3
• PubChem SID: 164233058
• PubChem CID: 13791306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2963339
• LogD (pH = 7.4): 1.2963339
• Log P: 1.2963339
• Molar Refractivity: 38.4088 cm^3
• Polarizability: 15.584374 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 77-81°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - P991550

Used for preparation of piperidine derivatives as tachykinin receptor antagonists.

REFERENCES

• Takami, A., et al.: Bioorg. Med. Chem.,12, 2115 (2004)