1-(4-propylbenzenesulfonyl)piperazine

• ChemBase ID: 238743
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C13H20N2O2S/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
• InChIKey: UJGNXLDOTDJYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355961
• PubChem SID: 164294653
• PubChem CID: 2492743

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

• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%