5-sulfamoylfuran-2-carboxylic acid

• ChemBase ID: 256592
• Molecular Formular: C5H5NO5S
• Molecular Mass: 191.1619
• Monoisotopic Mass: 190.98884327
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(o1)S(=O)(=O)N
• InChI: InChI=1S/C5H5NO5S/c6-12(9,10)4-2-1-3(11-4)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
• InChIKey: TWICVBFROQJBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylfuran-2-carboxylic acid
• Synonyms: 5-(aminosulfonyl)-2-furoic acid

Database IDs

• MDL Number: MFCD09037277
• PubChem SID: 164312502
• PubChem CID: 17607421

CALCULATED PROPERTIES

• Acid pKa: 3.0416305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0382648
• LogD (pH = 7.4): -4.1103745
• Log P: -0.6136029
• Molar Refractivity: 37.1163 cm^3
• Polarizability: 15.171789 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%