4-methanesulfonylpiperidine hydrochloride

• ChemBase ID: 238501
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: S(=O)(=O)(C1CCNCC1)C.Cl
• Canonical SMILES: CS(=O)(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-10(8,9)6-2-4-7-5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: WAMYVXDXUNMQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperidine hydrochloride
• IUPAC Traditional name: 4-methanesulfonylpiperidine hydrochloride
• Synonyms: 4-methanesulfonylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD16294583
• PubChem SID: 164294411
• PubChem CID: 23061698

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

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): -1.886

Product Information

• Purity: 95%