4-(benzenesulfonyl)piperidine hydrochloride

• ChemBase ID: 76326
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: N1CCC(CC1)S(=O)(=O)c1ccccc1.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c13-15(14,10-4-2-1-3-5-10)11-6-8-12-9-7-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: VHOOEJWBCPRXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(benzenesulfonyl)piperidine hydrochloride
• Synonyms: Phenyl piperidin-4-yl sulphone hydrochloride, [(Piperidin-4-yl)sulphonyl]benzene hydrochloride; 4-(Phenylsulphonyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD03840151
• PubChem SID: 162041232
• PubChem CID: 17749803

CALCULATED PROPERTIES

• Acid pKa: 19.97293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3260372
• LogD (pH = 7.4): -0.9457172
• Log P: 0.761691
• Molar Refractivity: 60.052 cm^3
• Polarizability: 24.467733 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon