2,5-dimethyl-4-[(thiophen-2-ylmethyl)sulfamoyl]furan-3-carboxylic acid

• ChemBase ID: 91916
• Molecular Formular: C12H13NO5S2
• Molecular Mass: 315.36532
• Monoisotopic Mass: 315.02351452
• SMILES: o1c(c(c(c1C)C(=O)O)S(=O)(=O)NCc1cccs1)C
• Canonical SMILES: Cc1oc(c(c1S(=O)(=O)NCc1cccs1)C(=O)O)C
• InChI: InChI=1S/C12H13NO5S2/c1-7-10(12(14)15)11(8(2)18-7)20(16,17)13-6-9-4-3-5-19-9/h3-5,13H,6H2,1-2H3,(H,14,15)
• InChIKey: BXMCNOINQHTKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-[(thiophen-2-ylmethyl)sulfamoyl]furan-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-4-[(thiophen-2-ylmethyl)sulfamoyl]furan-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-4-{[(thien-2-ylmethyl)amino]sulphonyl}furan-3-carboxylic acid 97%

Database IDs

• MDL Number: MFCD02180782
• PubChem SID: 162078614
• PubChem CID: 2736308

CALCULATED PROPERTIES

• Acid pKa: 3.9593189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08860964
• LogD (pH = 7.4): -1.5511886
• Log P: 1.6372582
• Molar Refractivity: 74.6841 cm^3
• Polarizability: 28.63893 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C

Safety Information

• Storage Warning: Irritant