2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate

• ChemBase ID: 230692
• Molecular Formular: C11H15NO6S2
• Molecular Mass: 321.3699
• Monoisotopic Mass: 321.03407921
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OCC)S(=O)(=O)N
• InChI: InChI=1S/C11H15NO6S2/c1-4-17-9(13)7-6(3)8(10(14)18-5-2)19-11(7)20(12,15)16/h4-5H2,1-3H3,(H2,12,15,16)
• InChIKey: DHKDYAMJLLNNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• Synonyms: 3-Methyl-5-sulfamoyl-thiophene-2,4-dicarboxylic acid diethyl ester

Database IDs

• MDL Number: MFCD03620285
• PubChem SID: 164286602
• PubChem CID: 713141

CALCULATED PROPERTIES

• Acid pKa: 7.394827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8872777
• LogD (pH = 7.4): 1.6359539
• Log P: 1.8921452
• Molar Refractivity: 72.8547 cm^3
• Polarizability: 28.869452 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%