3-chloro-1-methanesulfonylpiperidine

• ChemBase ID: 241898
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: S(=O)(=O)(N1CC(Cl)CCC1)C
• Canonical SMILES: ClC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C6H12ClNO2S/c1-11(9,10)8-4-2-3-6(7)5-8/h6H,2-5H2,1H3
• InChIKey: NKOVXJSSXLYQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-chloro-1-methanesulfonylpiperidine
• Synonyms: 3-chloro-1-methanesulfonylpiperidine

Database IDs

• MDL Number: MFCD18351163
• PubChem SID: 164297808
• PubChem CID: 63397242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.042156994
• LogD (pH = 7.4): 0.042156994
• Log P: 0.042156994
• Molar Refractivity: 44.4148 cm^3
• Polarizability: 18.304276 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.764

Product Information

• Purity: 95%