5-sulfamoylfuran-3-carboxylic acid

• ChemBase ID: 243499
• Molecular Formular: C5H5NO5S
• Molecular Mass: 191.1619
• Monoisotopic Mass: 190.98884327
• SMILES: S(=O)(=O)(c1cc(co1)C(=O)O)N
• Canonical SMILES: OC(=O)c1coc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H5NO5S/c6-12(9,10)4-1-3(2-11-4)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
• InChIKey: NMPQYEHXSISBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylfuran-3-carboxylic acid
• Synonyms: 5-sulfamoylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD22628364
• PubChem SID: 164299409
• PubChem CID: 71757265

CALCULATED PROPERTIES

• Acid pKa: 4.266579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7901659
• LogD (pH = 7.4): -3.575199
• Log P: -0.53360397
• Molar Refractivity: 37.2388 cm^3
• Polarizability: 15.16843 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%