1-chloromethanesulfonylpiperidine

• ChemBase ID: 114635
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: S(=O)(=O)(N1CCCCC1)CCl
• Canonical SMILES: ClCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C6H12ClNO2S/c7-6-11(9,10)8-4-2-1-3-5-8/h1-6H2
• InChIKey: ZZHIRSCAVGFBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloromethanesulfonylpiperidine
• IUPAC Traditional name: 1-chloromethanesulfonylpiperidine
• Synonyms: 1-Chloromethanesulfonyl-piperidine

Database IDs

• CAS Number: 90445-23-1
• MDL Number: MFCD05859185
• PubChem SID: 162099567
• PubChem CID: 1519936

CALCULATED PROPERTIES

• Acid pKa: 19.879543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53583884
• LogD (pH = 7.4): 0.53583884
• Log P: 0.53583884
• Molar Refractivity: 44.7133 cm^3
• Polarizability: 18.308722 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.636

Product Information

• Purity: 95+%