1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine

• ChemBase ID: 243954
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C(C)(C)C)C)N1CCNCC1
• Canonical SMILES: CC(c1cc(C)c(c(c1)C)S(=O)(=O)N1CCNCC1)(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-12-10-14(16(3,4)5)11-13(2)15(12)21(19,20)18-8-6-17-7-9-18/h10-11,17H,6-9H2,1-5H3
• InChIKey: HWHUAPVVBCSBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-tert-butyl-2,6-dimethylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06357130
• PubChem SID: 164299864
• PubChem CID: 2502715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.400955
• LogD (pH = 7.4): 2.8640087
• Log P: 3.0625994
• Molar Refractivity: 87.513 cm^3
• Polarizability: 34.579815 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.093

Product Information

• Purity: 95%