1-(2,4,6-trimethylbenzenesulfonyl)piperazine

• ChemBase ID: 232667
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N1CCNCC1
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-8-11(2)13(12(3)9-10)18(16,17)15-6-4-14-5-7-15/h8-9,14H,4-7H2,1-3H3
• InChIKey: OMLXLSWPGNPGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)piperazine
• Synonyms: 1-(mesitylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD03444526
• PubChem SID: 164288577
• PubChem CID: 2487333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36932003
• LogD (pH = 7.4): 1.8323739
• Log P: 2.0309646
• Molar Refractivity: 73.8883 cm^3
• Polarizability: 29.061195 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%