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

• ChemBase ID: 233466
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H18N2O5S/c17-13(6-7-14(18)19)15-8-10-16(11-9-15)22(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
• InChIKey: XHOUBJHVTQEPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-oxo-4-[4-(phenylsulfonyl)piperazin-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD03989648
• PubChem SID: 164289376
• PubChem CID: 2052034

CALCULATED PROPERTIES

• Acid pKa: 3.62791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9429297
• LogD (pH = 7.4): -3.407593
• Log P: -0.07449462
• Molar Refractivity: 79.2239 cm^3
• Polarizability: 31.445375 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%