2-[2-(benzenesulfonyl)ethyl]piperidine hydrochloride

• ChemBase ID: 121651
• Molecular Formular: C13H20ClNO2S
• Molecular Mass: 289.8214
• Monoisotopic Mass: 289.09032757
• SMILES: S(=O)(=O)(CCC1NCCCC1)c1ccccc1.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)CCC1CCCCN1.Cl
• InChI: InChI=1S/C13H19NO2S.ClH/c15-17(16,13-7-2-1-3-8-13)11-9-12-6-4-5-10-14-12;/h1-3,7-8,12,14H,4-6,9-11H2;1H
• InChIKey: FJFJGTRBADYNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzenesulfonyl)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(benzenesulfonyl)ethyl]piperidine hydrochloride
• Synonyms: 2-(2-(phenylsulfonyl)ethyl)piperidine hydrochloride

Database IDs

• PubChem SID: 162216004
• PubChem CID: 24747372

CALCULATED PROPERTIES

• Acid pKa: 19.692736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5880854
• LogD (pH = 7.4): -0.42845488
• Log P: 1.5714331
• Molar Refractivity: 69.3806 cm^3
• Polarizability: 28.15014 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl