4-(4-methanesulfonylphenyl)piperidine

• ChemBase ID: 812014
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: C1(CCNCC1)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C12H17NO2S/c1-16(14,15)12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-5,11,13H,6-9H2,1H3
• InChIKey: UTFCUGLGVGSABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)piperidine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)piperidine
• Synonyms: 4-(4-METHANESULFONYL-PHENYL)-PIPERIDINE

Database IDs

• CAS Number: 885274-65-7

CALCULATED PROPERTIES

• Acid pKa: 19.712376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2880254
• LogD (pH = 7.4): -1.4360284
• Log P: 0.9186193
• Molar Refractivity: 65.4826 cm^3
• Polarizability: 26.229834 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%