2-methyl-5-(methylsulfamoyl)furan-3-carboxylic acid

• ChemBase ID: 235679
• Molecular Formular: C7H9NO5S
• Molecular Mass: 219.21506
• Monoisotopic Mass: 219.02014339
• SMILES: S(=O)(=O)(c1cc(c(o1)C)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H9NO5S/c1-4-5(7(9)10)3-6(13-4)14(11,12)8-2/h3,8H,1-2H3,(H,9,10)
• InChIKey: HOHGKXZYYMNXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(methylsulfamoyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(methylsulfamoyl)furan-3-carboxylic acid
• Synonyms: 2-methyl-5-(methylsulfamoyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD22196431
• PubChem SID: 164291589
• PubChem CID: 71755562

CALCULATED PROPERTIES

• Acid pKa: 4.0897293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5342882
• LogD (pH = 7.4): -3.2465708
• Log P: -0.11036659
• Molar Refractivity: 47.2852 cm^3
• Polarizability: 18.691383 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%