3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 310053
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S(=O)(=O)(CC1CNCCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCNC1
• InChI: InChI=1S/C7H15NO2S/c1-11(9,10)6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3
• InChIKey: YIFHCOIIDDBQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)piperidine
• Synonyms: 3-[(methylsulfonyl)methyl]piperidine

Database IDs

• MDL Number: MFCD14585302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1470804
• LogD (pH = 7.4): -2.9260225
• Log P: -1.0028669
• Molar Refractivity: 45.3256 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2