[2，2'-Bithiophene]-5，5'-dicarboxylicacid - ≥95% , CAS No.3515-34-2

CAS: 3515-34-2 Cat. No.: D698976 Molecular Weight: 254.3 PubChem CID: 750537

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)C(=O)O)C2=CC=C(S2)C(=O)O
• IUPAC Name: 5-(5-carboxythiophen-2-yl)thiophene-2-carboxylic acid
• InChIKey: DDFHBQSCUXNBSA-UHFFFAOYSA-N
• INCHI: 1S/C10H6O4S2/c11-9(12)7-3-1-5(15-7)6-2-4-8(16-6)10(13)14/h1-4H,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(SC(=C1)C(=O)O)C2=CC=C(S2)C(=O)O
• PubChem CID: 750537
• Molecular Weight: 254.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: Thiophene carboxylic acids 2,5-disubstituted thiophenes Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - 2,5-disubstituted thiophene - Dicarboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 254.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 253.971 Da
• Monoisotopic Mass: 253.971 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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: 1