2,5-Dioxopyrrolidin-1-yl 4-(vinylsulfonyl)benzoate - ≥95%, Stabilized with TBC , CAS No.343934-41-8

CAS: 343934-41-8 Cat. No.: D1042223 Peso molecular: 309.29 PubChem CID: 22323706

GRADE & PURITY ≥95%, Stabilized with TBC

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%, Stabilized with TBC

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C=CS(=O)(=O)C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-ethenylsulfonylbenzoate
• InChIKey: RNEGCBKQENAPPA-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO6S/c1-2-21(18,19)10-5-3-9(4-6-10)13(17)20-14-11(15)7-8-12(14)16/h2-6H,1,7-8H2
• Isómeros SMILES: C=CS(=O)(=O)C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O
• PubChem CID: 22323706
• Peso molecular: 309.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Benzoyl derivatives Pyrrolidine-2-ones Sulfones Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Sulfone - Sulfonyl - Lactam - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 309.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 309.031 Da
• Monoisotopic Mass: 309.031 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 552.000
• 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