1-(2-methanesulfonyl-6-methoxyphenyl)piperazine

• ChemBase ID: 22510
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: N1(CCNCC1)c1c(cccc1S(=O)(=O)C)OC
• Canonical SMILES: COc1cccc(c1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O3S/c1-17-10-4-3-5-11(18(2,15)16)12(10)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3
• InChIKey: IUJWLYYUUWSKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonyl-6-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(2-methanesulfonyl-6-methoxyphenyl)piperazine
• Synonyms: 1-[(2-Methoxy-6-methylsulfonyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD09750908
• PubChem SID: 160985817
• PubChem CID: 26598115

CALCULATED PROPERTIES

• Acid pKa: 19.666153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5993538
• LogD (pH = 7.4): -0.93687475
• Log P: 0.2279986
• Molar Refractivity: 71.7088 cm^3
• Polarizability: 28.149061 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false