5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 274622
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: S(=O)(=O)(c1cc(N2C(=O)CC(C2)C(=O)O)ccc1)N
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H12N2O5S/c12-19(17,18)9-3-1-2-8(5-9)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)(H2,12,17,18)
• InChIKey: OQZBIRJTOGZMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09812624
• PubChem SID: 164330532
• PubChem CID: 18069603

CALCULATED PROPERTIES

• Acid pKa: 3.2628276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9313736
• LogD (pH = 7.4): -4.147817
• Log P: -0.71329206
• Molar Refractivity: 65.176 cm^3
• Polarizability: 25.969805 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%