3-Methoxy-3-oxopropane-1-sulfinic acid - ≥97% , CAS No.71561-98-3

CAS: 71561-98-3 Cat. No.: M1073356 Peso molecular: 152.170

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CCS(=O)O
• IUPAC Name: 3-methoxy-3-oxopropane-1-sulfinic acid
• InChIKey: UZMMFSDVODXBFS-UHFFFAOYSA-N
• INCHI: 1S/C4H8O4S/c1-8-4(5)2-3-9(6)7/h2-3H2,1H3,(H,6,7)
• Peso molecular: 152.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Sulfinic acids and derivatives
      • Subclass Sulfinic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Sulfinic acids and derivatives
• Subclass: Sulfinic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinic acids
• Alternative Parents: Methyl esters Alkanesulfinic acids Monocarboxylic acids and derivatives Organosulfur compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Sulfinic acid - Alkanesulfinic acid - Alkanesulfinic acid or derivatives - 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
• Descripción: This compound belongs to the class of organic compounds known as sulfinic acids. These are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (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

Propiedades químicas y físicas

• Peso molecular: 152.170 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 152.014 Da
• Monoisotopic Mass: 152.014 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• 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