3-[(Methylsulfonyl)thio]propanoic acid - ≥98% , CAS No.92953-12-3

CAS: 92953-12-3 Cat. No.: M1020061 Molecular Weight: 184.23 PubChem CID: 5096287

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)SCCC(=O)O
• IUPAC Name: 3-methylsulfonylsulfanylpropanoic acid
• InChIKey: ZKTVHIQLDQIQHX-UHFFFAOYSA-N
• INCHI: 1S/C4H8O4S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• Isomeric SMILES: CS(=O)(=O)SCCC(=O)O
• PubChem CID: 5096287
• Molecular Weight: 184.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyls
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - 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 sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be 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: 184.200 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 183.986 Da
• Monoisotopic Mass: 183.986 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 200.000
• 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