5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 91945
• Molecular Formular: C8H11NO5S
• Molecular Mass: 233.24164
• Monoisotopic Mass: 233.03579346
• SMILES: o1c(cc(c1C)C(=O)O)S(=O)(=O)N(C)C
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11NO5S/c1-5-6(8(10)11)4-7(14-5)15(12,13)9(2)3/h4H,1-3H3,(H,10,11)
• InChIKey: DUFCMRCMPHIFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 2-Methyl-(5-dimethylaminosulphonyl)furan-3-carboxylic acid 97%; 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid; 5-[(dimethylamino)sulfonyl]-2-methyl-3-furoic acid

Database IDs

• CAS Number: 306936-39-0
• MDL Number: MFCD02180761
• PubChem SID: 162078643
• PubChem CID: 2736868

CALCULATED PROPERTIES

• Acid pKa: 4.089644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3103201
• LogD (pH = 7.4): -2.9921105
• Log P: 0.11330948
• Molar Refractivity: 52.1819 cm^3
• Polarizability: 20.495613 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 168-169°C
• Hydrophobicity(logP): 0.63

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%