3-Chloro-5-fluoro-4'-thiomorpholinomethyl benzophenone , CAS No.898783-06-7

CAS: 898783-06-7 Cat. No.: C982419 Peso molecular: 349.85 PubChem CID: 24724534

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CSCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC(=C3)Cl)F
• IUPAC Name: (3-chloro-5-fluorophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
• InChIKey: IJMJBVBSFMQJEU-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClFNOS/c19-16-9-15(10-17(20)11-16)18(22)14-3-1-13(2-4-14)12-21-5-7-23-8-6-21/h1-4,9-11H,5-8,12H2
• Isómeros SMILES: C1CSCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC(=C3)Cl)F
• PubChem CID: 24724534
• Peso molecular: 349.85

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 Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Fluorobenzenes Chlorobenzenes Thiomorpholines Aryl chlorides Aryl fluorides Trialkylamines Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Organic oxides Organofluorides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylmethylamine - Aryl ketone - Benzoyl - Benzylamine - Halobenzene - Fluorobenzene - Chlorobenzene - Aralkylamine - 1,4-thiazinane - Aryl fluoride - Aryl halide - Aryl chloride - Tertiary amine - Tertiary aliphatic amine - Ketone - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organochloride - 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: 349.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 349.07 Da
• Monoisotopic Mass: 349.07 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 396.000
• 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