[(4-sulfamoylphenyl)carbamoyl]formic acid

• ChemBase ID: 265545
• Molecular Formular: C8H8N2O5S
• Molecular Mass: 244.22452
• Monoisotopic Mass: 244.01539237
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(=O)O)cc1)N
• Canonical SMILES: OC(=O)C(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O5S/c9-16(14,15)6-3-1-5(2-4-6)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)(H2,9,14,15)
• InChIKey: FOJRIMXMADGUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-sulfamoylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-sulfamoylphenyl)carbamoyl]formic acid
• Synonyms: [(4-sulfamoylphenyl)carbamoyl]formic acid

Database IDs

• MDL Number: MFCD00489479
• PubChem SID: 164321455
• PubChem CID: 21204129

CALCULATED PROPERTIES

• Acid pKa: 1.8093705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5353596
• LogD (pH = 7.4): -3.74986
• Log P: -0.2234189
• Molar Refractivity: 54.8738 cm^3
• Polarizability: 21.229862 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.544

Product Information

• Purity: 95%