N-(methylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycine - ≥95% , CAS No.392313-41-6

CAS: 392313-41-6 Cat. No.: N1018216 PubChem CID: 879981

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)N(CC(=O)O)C1=CC=CC(=C1)C(F)(F)F
• IUPAC Name: 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
• InChIKey: UEOALSFSFCUWIR-UHFFFAOYSA-N
• INCHI: 1S/C10H10F3NO4S/c1-19(17,18)14(6-9(15)16)8-4-2-3-7(5-8)10(11,12)13/h2-5H,6H2,1H3,(H,15,16)
• Isómeros SMILES: CS(=O)(=O)N(CC(=O)O)C1=CC=CC(=C1)C(F)(F)F
• PubChem CID: 879981

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Trifluoromethylbenzenes Alpha amino acids and derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Sulfanilide - Trifluoromethylbenzene - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Alkyl halide - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 297.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 297.028 Da
• Monoisotopic Mass: 297.028 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 429.000
• 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