2,5-dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

• ChemBase ID: 252898
• Molecular Formular: C8H8O6S
• Molecular Mass: 232.21052
• Monoisotopic Mass: 232.00415898
• SMILES: c1(c(c(c(s1)C(=O)OC)O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1O)O)C(=O)OC
• InChI: InChI=1S/C8H8O6S/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3
• InChIKey: ZZVINKJCOXPIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• Synonyms: dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

Database IDs

• CAS Number: 58416-04-9
• MDL Number: MFCD01860087
• PubChem SID: 164308808
• PubChem CID: 350052

CALCULATED PROPERTIES

• Acid pKa: 7.2922916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7118344
• LogD (pH = 7.4): 2.389049
• Log P: 2.71839
• Molar Refractivity: 50.7444 cm^3
• Polarizability: 19.38986 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.43

Product Information

• Purity: 95%; 96%