2,5-Dihydrothiophene-3,4-dicarboxylic Acid - CAS 20688-07-7
Catalog: |
BB067639 |
Product Name: |
2,5-Dihydrothiophene-3,4-dicarboxylic Acid |
CAS: |
20688-07-7 |
Synonyms: |
2,5-Dihydrothiophene-3,4-dicarboxylic acid |
IUPAC Name: | 2,5-dihydrothiophene-3,4-dicarboxylic acid |
Description: | 2,5-Dihydrothiophene-3,4-dicarboxylic Acid is used in the synthetic preparation of cantharidin. |
Molecular Weight: | 174.17 |
Molecular Formula: | C6H6O4S |
Canonical SMILES: | C1C(=C(CS1)C(=O)O)C(=O)O |
InChI: | InChI=1S/C6H6O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10) |
InChI Key: | JNCDNHOVNQOIEI-UHFFFAOYSA-N |
References: | Dauben, W.G.; et al. J. Org. Chem., 50, 2576 (1985). |
Complexity: | 219 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.99867984 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.99867984 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 99.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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