5-methyl-4-sulfamoylfuran-2-carboxylic acid

• ChemBase ID: 279187
• Molecular Formular: C6H7NO5S
• Molecular Mass: 205.18848
• Monoisotopic Mass: 205.00449333
• SMILES: c1(S(=O)(=O)N)cc(oc1C)C(=O)O
• Canonical SMILES: OC(=O)c1oc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C6H7NO5S/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: PAWUIGGBRAHZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-sulfamoylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-sulfamoylfuran-2-carboxylic acid
• Synonyms: 5-methyl-4-sulfamoylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD17225613
• PubChem SID: 164335097
• PubChem CID: 54595183

CALCULATED PROPERTIES

• Acid pKa: 3.1237106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8519862
• LogD (pH = 7.4): -3.9648666
• Log P: -0.50333256
• Molar Refractivity: 43.0127 cm^3
• Polarizability: 16.892885 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.127

Product Information

• Purity: 95%