chempirical

3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid dimethyl ester

C8H8O6SCAS 58416-04-9232.21 g/mol

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OOSOOOHHO
EsterPhenol

Properties

Molecular formula
C8H8O6S
Molar mass
232.21 g/mol
Exact mass
232.0042 Da
logP
0.73Crippen estimate
Polar surface area
93.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
58416-04-9
SMILES
COC(=O)C1=C(C(=C(S1)C(=O)OC)O)O
InChIKey
ZZVINKJCOXPIKL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O6S/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3

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Names and synonyms

1 names
  • Dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

Work with 3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid dimethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3-hydroxythiophene-2-carboxylate5118-06-950 % similar Methyl gallate99-24-148 % similar Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-546 % similar Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-346 % similar Methyl syringate884-35-546 % similar Methyl 2,3-dihydroxybenzoate2411-83-844 % similar Methyl 3-bromo-2-hydroxybenzoate28165-45-944 % similar Methyl 3-amino-5-tert-butylthiophene-2-carboxylate175137-03-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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