Methyl Methanesulfonylacetate - ≥98%(GC) , CAS No.62020-09-1

CAS: 62020-09-1 Cat. No.: M123593 Molecular Weight: 152.17 Beilstein Registry Number: 2412782 EC Number: 805-598-4

GRADE & PURITY ≥98%(GC)

Synonyms

2-(methylsulfonyl)-1-methoxyethanone | methyl 2-methanesulfonylacetate | MFCD00051842 | FT-0628752 | Methylsulfonylacetic acid methyl ester | Acetic acid, 2-(methylsulfonyl)-, methyl ester | Methyl Methanesulfonylacetate | M1332 | SCHEMBL1968530 | Acetic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(methylsulfonyl)-1-methoxyethanone | methyl 2-methanesulfonylacetate | MFCD00051842 | FT-0628752 | Methylsulfonylacetic acid methyl ester | Acetic acid, 2-(methylsulfonyl)-, methyl ester | Methyl Methanesulfonylacetate | M1332 | SCHEMBL1968530 | Acetic

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488193154
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193154
• Canonical Smiles: COC(=O)CS(=O)(=O)C
• IUPAC Name: methyl 2-methylsulfonylacetate
• InChIKey: RQKDASVRZONLNQ-UHFFFAOYSA-N
• INCHI: 1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3
• Isomeric SMILES: COC(=O)CS(=O)(=O)C
• Molecular Weight: 152.17
• Beilstein: 2412782
• Reaxy-Rn: 2412782
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2412782&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Sulfone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two 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

Chemical and Physical Properties

• Solubility: Soluble in methanol. Insoluble in water.
• Melt Point(°C): 59-63°C
• Molecular Weight: 152.170 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 152.014 Da
• Monoisotopic Mass: 152.014 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 185.000
• 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