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

• ChemBase ID: 255931
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H12N2O5S/c14-10-7-13(6-5-12-10)19(17,18)9-3-1-8(2-4-9)11(15)16/h1-4H,5-7H2,(H,12,14)(H,15,16)
• InChIKey: BVGLYPTVNBRDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042118
• PubChem SID: 164311841
• PubChem CID: 16768478

CALCULATED PROPERTIES

• Acid pKa: 3.532567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5529404
• LogD (pH = 7.4): -3.9579985
• Log P: -0.59259653
• Molar Refractivity: 66.1 cm^3
• Polarizability: 25.955564 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%