4-(4-methylbenzenesulfonyl)piperidine hydrochloride

• ChemBase ID: 12307
• Molecular Formular: C12H18ClNO2S
• Molecular Mass: 275.79482
• Monoisotopic Mass: 275.0746775
• SMILES: c1(ccc(cc1)C)S(=O)(=O)C1CCNCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO2S.ClH/c1-10-2-4-11(5-3-10)16(14,15)12-6-8-13-9-7-12;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: HGXSRSRLEBTQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 676527-73-4
• MDL Number: MFCD04039168
• PubChem SID: 160975614
• PubChem CID: 2761094

CALCULATED PROPERTIES

• Acid pKa: 19.990551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8126158
• LogD (pH = 7.4): -0.4322958
• Log P: 1.2751124
• Molar Refractivity: 65.0932 cm^3
• Polarizability: 26.231642 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230(dec.)°C
• Boiling Point: 230°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false