5-(methylsulfamoyl)furan-2-carboxylic acid

• ChemBase ID: 256741
• Molecular Formular: C6H7NO5S
• Molecular Mass: 205.18848
• Monoisotopic Mass: 205.00449333
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H7NO5S/c1-7-13(10,11)5-3-2-4(12-5)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: KZPZTIAMDLGCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfamoyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(methylsulfamoyl)furan-2-carboxylic acid
• Synonyms: 5-[(methylamino)sulfonyl]-2-furoic acid

Database IDs

• MDL Number: MFCD09037278
• PubChem SID: 164312651
• PubChem CID: 17607422

CALCULATED PROPERTIES

• Acid pKa: 3.041019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8151674
• LogD (pH = 7.4): -3.8893747
• Log P: -0.3899268
• Molar Refractivity: 42.013 cm^3
• Polarizability: 16.962698 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%