1-(2,4-dimethanesulfonylphenyl)piperazine

• ChemBase ID: 22536
• Molecular Formular: C12H18N2O4S2
• Molecular Mass: 318.41232
• Monoisotopic Mass: 318.07079907
• SMILES: N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O4S2/c1-19(15,16)10-3-4-11(12(9-10)20(2,17)18)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: RQHNMARLZQGRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethanesulfonylphenyl)piperazine
• IUPAC Traditional name: 1-(2,4-dimethanesulfonylphenyl)piperazine
• Synonyms: 1-[2,4-Bis(methylsulfonyl)phenyl]piperazine; 1-[2,4-Bis(methylsulphonyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD09800749
• PubChem SID: 160985843
• PubChem CID: 26369976

CALCULATED PROPERTIES

• Acid pKa: 19.391516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4582677
• LogD (pH = 7.4): -1.744915
• Log P: -0.7740216
• Molar Refractivity: 79.2492 cm^3
• Polarizability: 31.654629 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false