Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate , CAS No.6287-88-3

CAS: 6287-88-3 Cat. No.: M1355187 PubChem CID: 223910

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)CSC1=CC=CC=C1C(=O)OC
• IUPAC Name: methyl 2-(2-methoxy-2-oxoethyl)sulfanylbenzoate
• InChIKey: VXMQJUUBNSATNU-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4S/c1-14-10(12)7-16-9-6-4-3-5-8(9)11(13)15-2/h3-6H,7H2,1-2H3
• Isomeric SMILES: COC(=O)CSC1=CC=CC=C1C(=O)OC
• Alternate CAS: 6287-88-3
• PubChem CID: 223910
• NSC Number: 12011

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Dicarboxylic acids and derivatives Methyl esters Sulfenyl compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - O-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Dicarboxylic acid or derivatives - Vinylogous thioester - Methyl ester - Carboxylic acid ester - Sulfenyl compound - Carboxylic acid derivative - Thioether - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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: 240.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.046 Da
• Monoisotopic Mass: 240.046 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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