ethyl (2S)-2-methylsulfonyloxypropanoate - ≥95% , CAS No.63696-99-1

CAS: 63696-99-1 Cat. No.: E1016309 Molecular Weight: 196.22 PubChem CID: 6364515

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)OS(=O)(=O)C
• IUPAC Name: ethyl (2S)-2-methylsulfonyloxypropanoate
• InChIKey: LONGCUIECIAYIP-YFKPBYRVSA-N
• INCHI: 1S/C6H12O5S/c1-4-10-6(7)5(2)11-12(3,8)9/h5H,4H2,1-3H3/t5-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H](C)OS(=O)(=O)C
• PubChem CID: 6364515
• Molecular Weight: 196.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acid esters
• Alternative Parents: Sulfonic acid esters Sulfonyls Methanesulfonates Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Methanesulfonate - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
• 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: 196.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 196.041 Da
• Monoisotopic Mass: 196.041 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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