Ethyl 2-(4-chlorophenylsulfinyl)acetate - ≥95% , CAS No.91077-12-2

CAS: 91077-12-2 Cat. No.: E1327607 Molecular Weight: 246.71

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: CCOC(=O)CS(=O)C1=CC=C(C=C1)Cl
• IUPAC Name: ethyl 2-(4-chlorophenyl)sulfinylacetate
• InChIKey: AWLUBZLGOYLMQT-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClO3S/c1-2-14-10(12)7-15(13)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• Molecular Weight: 246.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Chlorobenzenes Aryl chlorides Sulfoxides Carboxylic acid esters Sulfinyl compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl sulfoxide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Sulfoxide - Carboxylic acid derivative - Sulfinyl compound - Monocarboxylic acid or derivatives - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
• 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: 246.710 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 246.012 Da
• Monoisotopic Mass: 246.012 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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