4-methanesulfonylpiperazin-2-one

• ChemBase ID: 240998
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C5H10N2O3S/c1-11(9,10)7-3-2-6-5(8)4-7/h2-4H2,1H3,(H,6,8)
• InChIKey: OOGMZUVDPWTYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperazin-2-one
• IUPAC Traditional name: 4-methanesulfonylpiperazin-2-one
• Synonyms: 4-methanesulfonylpiperazin-2-one

Database IDs

• MDL Number: MFCD17226190
• PubChem SID: 164296908
• PubChem CID: 13190468

CALCULATED PROPERTIES

• Acid pKa: 13.416964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3647056
• LogD (pH = 7.4): -2.364706
• Log P: -2.3647056
• Molar Refractivity: 38.6948 cm^3
• Polarizability: 15.903244 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.574

Product Information

• Purity: 95%