4-(4-chlorobenzenesulfonyl)piperidine hydrochloride

• ChemBase ID: 12278
• Molecular Formular: C11H15Cl2NO2S
• Molecular Mass: 296.2133
• Monoisotopic Mass: 295.02005509
• SMILES: c1(ccc(cc1)S(=O)(=O)C1CCNCC1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H14ClNO2S.ClH/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
• InChIKey: SJYLTDPLFVFHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonyl)piperidine hydrochloride
• Synonyms: 4-[(4-Chlorophenyl)sulfonyl]piperidine hydrochloride; 4-[(4-Chlorophenyl)sulphonyl]piperidine hydrochloride

Database IDs

• CAS Number: 16310-38-6
• MDL Number: MFCD04115824
• PubChem SID: 160975585
• PubChem CID: 2761071

CALCULATED PROPERTIES

• Acid pKa: 19.972382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7219925
• LogD (pH = 7.4): -0.3416725
• Log P: 1.3657357
• Molar Refractivity: 64.8568 cm^3
• Polarizability: 26.364162 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-283°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false