3-(chloromethyl)-1-methanesulfonylpiperidine

• ChemBase ID: 286268
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: S(=O)(=O)(N1CC(CCl)CCC1)C
• Canonical SMILES: ClCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H14ClNO2S/c1-12(10,11)9-4-2-3-7(5-8)6-9/h7H,2-6H2,1H3
• InChIKey: JMDTUSVLLOLIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-(chloromethyl)-1-methanesulfonylpiperidine
• Synonyms: 3-(chloromethyl)-1-methanesulfonylpiperidine

Database IDs

• MDL Number: MFCD11612433
• PubChem SID: 180671799
• PubChem CID: 63397664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08691154
• LogD (pH = 7.4): 0.08691154
• Log P: 0.08691154
• Molar Refractivity: 49.3548 cm^3
• Polarizability: 20.122429 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.963

Product Information

• Purity: 95%