1-(4-methylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 254632
• Molecular Formular: C11H17ClN2O2S
• Molecular Mass: 276.78288
• Monoisotopic Mass: 276.06992647
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O2S.ClH/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: IMLDHDNEYHSNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-methylbenzene)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD03540891
• PubChem SID: 164310542
• PubChem CID: 46743459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6575229
• LogD (pH = 7.4): 0.80553097
• Log P: 1.0041218
• Molar Refractivity: 63.8059 cm^3
• Polarizability: 25.533024 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 90°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%