2-{[2-(2,4-Difluoroanilino)-2-oxoethyl]sulfanyl}acetic acid - ≥90% , CAS No.338793-67-2

CAS: 338793-67-2 Cat. No.: D967458 Peso molecular: 261.25 PubChem CID: 2732308

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=C1F)F)NC(=O)CSCC(=O)O
• IUPAC Name: 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
• InChIKey: RKEYYYKEKAYVOO-UHFFFAOYSA-N
• INCHI: 1S/C10H9F2NO3S/c11-6-1-2-8(7(12)3-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
• Isómeros SMILES: C1=CC(=C(C=C1F)F)NC(=O)CSCC(=O)O
• PubChem CID: 2732308
• Peso molecular: 261.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Dialkylthioether - Thioether - Sulfenyl compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 261.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 261.027 Da
• Monoisotopic Mass: 261.027 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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