3-{4-[(Phenylsulfonyl)amino]phenoxy}-2-thiophenecarboxylic acid - ≥90% , CAS No.882747-61-7

CAS: 882747-61-7 Cat. No.: P946615 Peso molecular: 375.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3=C(SC=C3)C(=O)O
• IUPAC Name: 3-[4-(benzenesulfonamido)phenoxy]thiophene-2-carboxylic acid
• InChIKey: VMYLMMYZPCXXEZ-UHFFFAOYSA-N
• INCHI: 1S/C17H13NO5S2/c19-17(20)16-15(10-11-24-16)23-13-8-6-12(7-9-13)18-25(21,22)14-4-2-1-3-5-14/h1-11,18H,(H,19,20)
• Peso molecular: 375.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxylic acids Phenoxy compounds Phenol ethers Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Thiophene - Sulfonyl - Aminosulfonyl compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 375.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 375.024 Da
• Monoisotopic Mass: 375.024 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 548.000
• 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