3'-Thiomorpholinomethyl-3,4,5-trifluorobenzophenone - ≥95% , CAS No.898788-02-8

CAS: 898788-02-8 Cat. No.: T982447 Peso molecular: 351.39 PubChem CID: 24725000

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: C1CSCCN1CC2=CC(=CC=C2)C(=O)C3=CC(=C(C(=C3)F)F)F
• IUPAC Name: [3-(thiomorpholin-4-ylmethyl)phenyl]-(3,4,5-trifluorophenyl)methanone
• InChIKey: VWRBEALJMJOXMU-UHFFFAOYSA-N
• INCHI: 1S/C18H16F3NOS/c19-15-9-14(10-16(20)17(15)21)18(23)13-3-1-2-12(8-13)11-22-4-6-24-7-5-22/h1-3,8-10H,4-7,11H2
• Isómeros SMILES: C1CSCCN1CC2=CC(=CC=C2)C(=O)C3=CC(=C(C(=C3)F)F)F
• PubChem CID: 24725000
• Peso molecular: 351.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoyl derivatives Phenylmethylamines Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Thiomorpholines Trialkylamines Dialkylthioethers Azacyclic compounds Organofluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl halide - 1,4-thiazinane - Aryl fluoride - Tertiary aliphatic amine - Tertiary amine - Ketone - Organoheterocyclic compound - Dialkylthioether - Thioether - Azacycle - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

Propiedades químicas y físicas

• Peso molecular: 351.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 351.09 Da
• Monoisotopic Mass: 351.09 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 420.000
• 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