2-[(2-Oxo-2-{[3-(trifluoromethyl)benzyl]amino}ethyl)sulfanyl]acetic acid , CAS No.338953-72-3

CAS: 338953-72-3 Cat. No.: O1261592 Molecular Weight: 307.29

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)CSCC(=O)O
• IUPAC Name: 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
• InChIKey: GMXUSFPEGALAPT-UHFFFAOYSA-N
• INCHI: 1S/C12H12F3NO3S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-20-7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
• Molecular Weight: 307.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

Chemical and Physical Properties

• Molecular Weight: 307.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 307.049 Da
• Monoisotopic Mass: 307.049 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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