((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)methionine , CAS No.1009232-49-8

CAS: 1009232-49-8 Cat. No.: C982961 PubChem CID: 4148099

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CSCCC(C(=O)O)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(F)(F)F
• IUPAC Name: 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
• InChIKey: BAFBGNDGKMLCHH-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClF3NO4S2/c1-22-5-4-10(11(18)19)17-23(20,21)7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6,10,17H,4-5H2,1H3,(H,18,19)
• Isómeros SMILES: CSCCC(C(=O)O)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(F)(F)F
• PubChem CID: 4148099

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Methionine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Methionine and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Thia fatty acids Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Thia fatty acid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thioether - Carboxylic acid - Dialkylthioether - Sulfenyl compound - Monocarboxylic acid or derivatives - Alkyl fluoride - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 391.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 390.993 Da
• Monoisotopic Mass: 390.993 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1