2-(4-methanesulfonylpiperazin-1-yl)acetic acid

• ChemBase ID: 237984
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: S(=O)(=O)(N1CCN(CC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H14N2O4S/c1-14(12,13)9-4-2-8(3-5-9)6-7(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: ASTVJVUMCHLFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-methanesulfonylpiperazin-1-yl)acetic acid
• Synonyms: 2-(4-methanesulfonylpiperazin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09026170
• PubChem SID: 164293894
• PubChem CID: 16243976

CALCULATED PROPERTIES

• Acid pKa: 2.6337562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7476783
• LogD (pH = 7.4): -5.058169
• Log P: -3.3989067
• Molar Refractivity: 49.995 cm^3
• Polarizability: 20.415617 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.968

Product Information

• Purity: 95%