4-[(4-acetylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 118710
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(N1CCN(C(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H16N2O5S/c1-10(16)14-6-8-15(9-7-14)21(19,20)12-4-2-11(3-5-12)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: JMLNAYZIFSGIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-acetylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(4-acetylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(4-Acetylpiperazin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD08163085
• PubChem SID: 162099220
• PubChem CID: 7730578

CALCULATED PROPERTIES

• Acid pKa: 3.5339725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.200791
• LogD (pH = 7.4): -3.6067417
• Log P: -0.24177445
• Molar Refractivity: 75.5868 cm^3
• Polarizability: 29.594698 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Partition Coefficient: -0.573
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%; 95+%