1-(4-tert-butylbenzenesulfonyl)piperazine

• ChemBase ID: 26774
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N1CCNCC1)(C)C
• InChI: InChI=1S/C14H22N2O2S/c1-14(2,3)12-4-6-13(7-5-12)19(17,18)16-10-8-15-9-11-16/h4-7,15H,8-11H2,1-3H3
• InChIKey: LXLOQRQQMQHVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-tert-butylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-tert-Butylphenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 379244-68-5
• MDL Number: MFCD02655039
• PubChem SID: 160990081
• PubChem CID: 2929804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37411195
• LogD (pH = 7.4): 1.8371658
• Log P: 2.0357566
• Molar Refractivity: 77.4306 cm^3
• Polarizability: 31.048536 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%