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

• ChemBase ID: 254762
• Molecular Formular: C9H11NO6S2
• Molecular Mass: 293.31674
• Monoisotopic Mass: 293.00277908
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)S(=O)(=O)N
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)OC)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO6S2/c1-4-5(7(11)15-2)9(18(10,13)14)17-6(4)8(12)16-3/h1-3H3,(H2,10,13,14)
• InChIKey: DWCMEZSUSYUHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• Synonyms: dimethyl 5-(aminosulfonyl)-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD08444609
• PubChem SID: 164310672
• PubChem CID: 16228084

CALCULATED PROPERTIES

• Acid pKa: 7.397552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.173692
• LogD (pH = 7.4): 0.9234253
• Log P: 1.1785293
• Molar Refractivity: 63.3575 cm^3
• Polarizability: 25.252304 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%