(E)-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid - ≥95% , CAS No.325732-94-3

CAS: 325732-94-3 Cat. No.: E961424 Peso molecular: 230.230

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: C1=CC(=CC=C1/C=C/C(=O)O)SC(F)F
• IUPAC Name: (E)-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
• InChIKey: DSSGXNUPXGFLHD-ZZXKWVIFSA-N
• INCHI: 1S/C10H8F2O2S/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-6,10H,(H,13,14)/b6-3+
• Peso molecular: 230.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Thiophenol ethers Styrenes Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Aryl thioether - Styrene - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 230.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 230.021 Da
• Monoisotopic Mass: 230.021 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1