1-phenylmethanesulfonylpiperazine

• ChemBase ID: 239436
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCNCC1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2O2S/c14-16(15,13-8-6-12-7-9-13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: FXLVCHSCGBTGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylmethanesulfonylpiperazine
• IUPAC Traditional name: 1-phenylmethanesulfonylpiperazine
• Synonyms: 1-(benzylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD03444529
• PubChem SID: 164295346
• PubChem CID: 2512733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4097915
• LogD (pH = 7.4): 0.053866986
• Log P: 0.25283659
• Molar Refractivity: 63.3521 cm^3
• Polarizability: 25.643436 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%