3-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid

• ChemBase ID: 271449
• Molecular Formular: C11H11NO6S
• Molecular Mass: 285.27314
• Monoisotopic Mass: 285.03070808
• SMILES: S(=O)(=O)(NC1C(=O)OCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1OCCC1NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H11NO6S/c13-10(14)7-2-1-3-8(6-7)19(16,17)12-9-4-5-18-11(9)15/h1-3,6,9,12H,4-5H2,(H,13,14)
• InChIKey: NCANXPQBPYADOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD13271523
• PubChem SID: 164327359
• PubChem CID: 43822743

CALCULATED PROPERTIES

• Acid pKa: 3.7450657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5704684
• LogD (pH = 7.4): -3.1025865
• Log P: 0.184804
• Molar Refractivity: 63.8642 cm^3
• Polarizability: 25.548018 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.331

Product Information

• Purity: 95%