2-{[1-(4-Fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid , CAS No.307543-64-2

CAS: 307543-64-2 Cat. No.: F1271213 Peso molecular: 345.3 Número EC: 103-493-1

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C(C(=O)N(C1=O)C2=CC=C(C=C2)F)SC3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
• InChIKey: BZPQIBLRPSZJIK-UHFFFAOYSA-N
• INCHI: 1S/C17H12FNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
• Peso molecular: 345.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: O-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Fluorobenzenes Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides Dicarboximides Pyrroles Lactams Carboxylic acids Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - O-sulfanylbenzoic acid or derivatives - O-sulfanylbenzoic acid - Benzoic acid - Benzoic acid or derivatives - Aryl thioether - Thiophenol ether - Benzoyl - Alkylarylthioether - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - 2-pyrrolidone - Pyrrolidone - Aryl halide - Vinylogous thioester - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 345.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 345.047 Da
• Monoisotopic Mass: 345.047 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 521.000
• 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