4-(dimethylsulfamoyl)-5-methylfuran-2-carboxylic acid

• ChemBase ID: 236636
• Molecular Formular: C8H11NO5S
• Molecular Mass: 233.24164
• Monoisotopic Mass: 233.03579346
• SMILES: S(=O)(=O)(c1cc(oc1C)C(=O)O)N(C)C
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C8H11NO5S/c1-5-7(15(12,13)9(2)3)4-6(14-5)8(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: YDYSZRWIHKNHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)-5-methylfuran-2-carboxylic acid
• Synonyms: 4-(dimethylsulfamoyl)-5-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11868847
• PubChem SID: 164292546
• PubChem CID: 39733398

CALCULATED PROPERTIES

• Acid pKa: 3.1235466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4047477
• LogD (pH = 7.4): -3.5139327
• Log P: -0.055980407
• Molar Refractivity: 52.8061 cm^3
• Polarizability: 20.494919 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%