1-(4-propylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 260366
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)CCC.Cl
• Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c1-2-3-12-4-6-13(7-5-12)18(16,17)15-10-8-14-9-11-15;/h4-7,14H,2-3,8-11H2,1H3;1H
• InChIKey: GJEIVUGQQWDFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197185
• PubChem SID: 164316276
• PubChem CID: 45791559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2316144
• LogD (pH = 7.4): 1.6946683
• Log P: 1.893259
• Molar Refractivity: 73.0079 cm^3
• Polarizability: 29.20982 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%