1-(((2-(Methylsulfonyl)ethoxy)carbonyl)oxy)-2,5-pyrrolidinedione , CAS No.57903-15-8

CAS: 57903-15-8 Cat. No.: M1365197 Molecular Weight: 265.24 EC Number: 622-312-1 PubChem CID: 388550

Storage

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-methylsulfonylethyl carbonate
• InChIKey: KSMLVLJMKBLJJL-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO7S/c1-17(13,14)5-4-15-8(12)16-9-6(10)2-3-7(9)11/h2-5H2,1H3
• Isomeric SMILES: CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O
• PubChem CID: 388550
• Molecular Weight: 265.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Sulfones Dicarboximides Organic carbonic acids and derivatives Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Sulfone - Sulfonyl - Lactam - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine 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

Chemical and Physical Properties

• Molecular Weight: 265.240 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 265.026 Da
• Monoisotopic Mass: 265.026 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 419.000
• 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