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

CAS: 91077-12-2 Cat. No.: E1327607 분자식: C₁₀H₁₁ClO₃S 분자량: 246.71

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

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

분자량

246.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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