2-(Ethanesulfinyl)benzoic acid - ≥95% , CAS No.41394-89-2

CAS: 41394-89-2 Cat. No.: E1041387 Summenformel: C₉H₁₀O₃S Molekulargewicht: 198.240 EG-Nummer: 979-009-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCS(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-ethylsulfinylbenzoic acid
• InChIKey: OCMTWLNYDCQWEG-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• Molekulargewicht: 198.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Sulfanylbenzoic acids and derivatives
          • Ebene6 O-sulfanylbenzoic acids and derivatives
            • Ebene7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Phenyl sulfoxides Benzoic acids Benzoyl derivatives Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Phenyl sulfoxide - Benzoic acid - Benzoyl - Sulfoxide - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 198.035 Da
• Monoisotopic Mass: 198.035 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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