4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 233464
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C15H20N2O5S/c1-12-2-4-13(5-3-12)23(21,22)17-10-8-16(9-11-17)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
• InChIKey: BEKZSJOPYQGNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03989646
• PubChem SID: 164289374
• PubChem CID: 2051954

CALCULATED PROPERTIES

• Acid pKa: 3.6415446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4163461
• LogD (pH = 7.4): -2.8891633
• Log P: 0.43892676
• Molar Refractivity: 84.2651 cm^3
• Polarizability: 33.198124 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%