3-(Ethoxycarbonyl)-5-hydroxy-2-methyl-1-benzofuran-6-sulfonic acid , CAS No.307552-20-1

CAS: 307552-20-1 Cat. No.: E967938 Peso molecular: 300.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(OC2=CC(=C(C=C21)O)S(=O)(=O)O)C
• IUPAC Name: 3-ethoxycarbonyl-5-hydroxy-2-methyl-1-benzofuran-6-sulfonic acid
• InChIKey: ISQBUDLXCVRHGK-UHFFFAOYSA-N
• INCHI: 1S/C12H12O7S/c1-3-18-12(14)11-6(2)19-9-5-10(20(15,16)17)8(13)4-7(9)11/h4-5,13H,3H2,1-2H3,(H,15,16,17)
• Peso molecular: 300.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid esters 1-sulfo,2-unsubstituted aromatic compounds Furan-3-carboxylic acid esters 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Arylsulfonic acid or derivatives - Benzofuran - 1-sulfo,2-unsubstituted aromatic compound - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Furan - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 300.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 300.03 Da
• Monoisotopic Mass: 300.03 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 469.000
• 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