2-[1-(4-Nitrophenyl)-2,5-dioxoazolidin-3-ylthio]benzoic acid , CAS No.303033-66-1

CAS: 303033-66-1 Cat. No.: N1254757 Peso molecular: 372.4

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)[N+](=O)[O-])SC3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
• InChIKey: VCRWXPQSGNPDIF-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O6S/c20-15-9-14(26-13-4-2-1-3-12(13)17(22)23)16(21)18(15)10-5-7-11(8-6-10)19(24)25/h1-8,14H,9H2,(H,22,23)
• Peso molecular: 372.4

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 Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Vinylogous thioester - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Azacycle - Organic oxoazanium - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 372.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 372.042 Da
• Monoisotopic Mass: 372.042 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 599.000
• 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