3-[(4-acetylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 232336
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(N1CCN(C(=O)C)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H16N2O5S/c1-10(16)14-5-7-15(8-6-14)21(19,20)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)
• InChIKey: IIRUALMFSFVLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(4-acetylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-(4-Acetyl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD04607183
• PubChem SID: 164288246
• PubChem CID: 2442820

CALCULATED PROPERTIES

• Acid pKa: 3.744416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9976839
• LogD (pH = 7.4): -3.5288112
• Log P: -0.24177445
• Molar Refractivity: 75.5868 cm^3
• Polarizability: 29.594105 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%