Methyl 2-methylpropane-2-sulfinate - ≥95% , CAS No.52056-71-0

CAS: 52056-71-0 Cat. No.: M1307114 Molecular Weight: 136.21 EC Number: 830-170-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)S(=O)OC
• IUPAC Name: methyl 2-methylpropane-2-sulfinate
• InChIKey: UDOZDJCVDZEJAT-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2S/c1-5(2,3)8(6)7-4/h1-4H3
• Molecular Weight: 136.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Sulfinic acids and derivatives
      • Subclass Alkanesulfinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Sulfinic acids and derivatives
• Subclass: Alkanesulfinic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanesulfinic acids and derivatives
• Alternative Parents: Organosulfur compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfinic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanesulfinic acids and derivatives. These are organosulfur compounds containing an aliphatic group attached to a sulfinic acid group (or a derivative thereof), with the general formula RSO2R' (R= alkyl, R'=any atom).
• 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: 136.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 136.056 Da
• Monoisotopic Mass: 136.056 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 93.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1