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

• ChemBase ID: 239736
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H20N2O6S/c1-23-12-2-4-13(5-3-12)24(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: ABCDJDYPJYKEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD05862858
• PubChem SID: 164295646
• PubChem CID: 2051934

CALCULATED PROPERTIES

• Acid pKa: 3.64403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0850391
• LogD (pH = 7.4): -3.5593321
• Log P: -0.23216589
• Molar Refractivity: 85.6871 cm^3
• Polarizability: 33.998734 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%