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3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester disodium salt , CAS No.14282-56-5
Basic Description
Synonyms
3 4-DIHYDROXY-THIOPHENE-2 5-DICARBOXYLI& | AC-25754 | SODIUM 2,5-BIS(ETHOXYCARBONYL)-THIOPHENE-3,4-BIS(OLATE) | Sodium 2,5-bis(ethoxycarbonyl)thiophene-3,4-bis(olate) | FT-0762889 | 3 4-DIHYDROXY-THIOPHENE-2 5-DICARBOXYLI | disodium;2,5-bis(ethoxycarbonyl
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiophenes
Subclass
Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Thiophene carboxylic acids and derivatives
Alternative Parents
Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Vinylogous acid - Carboxylic acid ester - Organic alkali metal salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate
INCHI
InChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2
InChIKey
PCSQVUZNLOEFFP-UHFFFAOYSA-L
Smiles
CCOC(=O)C1=C(C(=C(S1)C(=O)OCC)[O-])[O-].[Na+].[Na+]
Isomeric SMILES
CCOC(=O)C1=C(C(=C(S1)C(=O)OCC)[O-])[O-].[Na+].[Na+]
Molecular Weight
304.23
Reaxy-Rn
5690928
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5690928&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
304.230 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
303.999 Da
Monoisotopic Mass
303.999 Da
Topological Polar Surface Area
127.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
267.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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