4-(4-methanesulfonylpiperazin-1-yl)-4-oxobutanoic acid

• ChemBase ID: 59716
• Molecular Formular: C9H16N2O5S
• Molecular Mass: 264.29874
• Monoisotopic Mass: 264.07799262
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C9H16N2O5S/c1-17(15,16)11-6-4-10(5-7-11)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
• InChIKey: LBAFRNDKPKEPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylpiperazin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methanesulfonylpiperazin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-(methylsulfonyl)piperazin-1-yl)-4-oxobutanoic acid; 4-[4-(Methylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD06058796
• PubChem SID: 162064479
• PubChem CID: 6469862

CALCULATED PROPERTIES

• Acid pKa: 3.6921015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9954655
• LogD (pH = 7.4): -5.497662
• Log P: -2.1890206
• Molar Refractivity: 59.0749 cm^3
• Polarizability: 23.849934 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false