4-methanesulfonylpiperidine

• ChemBase ID: 63198
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C1CC(CCN1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)C1CCNCC1
• InChI: InChI=1S/C6H13NO2S/c1-10(8,9)6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
• InChIKey: XKWZLZLVNFUCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperidine
• IUPAC Traditional name: 4-methanesulfonylpiperidine
• Synonyms: 4-Methylsulfonylpiperidine; 4-methanesulfonylpiperidine

Database IDs

• CAS Number: 290328-55-1
• MDL Number: MFCD11043260
• PubChem SID: 162028937
• PubChem CID: 22275038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.440904
• LogD (pH = 7.4): -3.0613296
• Log P: -1.352835
• Molar Refractivity: 40.5234 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.886

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%