2-[(2-Ethoxy-2-oxoethyl)thio]benzoic acid - ≥95% , CAS No.18926-41-5

CAS: 18926-41-5 Cat. No.: E1358366 분자식: C₁₁H₁₂O₄S 분자량: 240.28 EC 번호: 630-281-0 PubChem CID: 2763351

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)CSC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-(2-ethoxy-2-oxoethyl)sulfanylbenzoic acid
• InChIKey: PIYOYRCYHLJDCQ-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• 이성체 SMILES: CCOC(=O)CSC1=CC=CC=C1C(=O)O
• PubChem CID: 2763351
• 분자량: 240.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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: Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Dicarboxylic acids and derivatives Carboxylic acid esters Sulfenyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Dicarboxylic acid or derivatives - Vinylogous thioester - Carboxylic acid ester - Sulfenyl compound - Carboxylic acid - Carboxylic acid derivative - Thioether - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 녹는점(°C): 113-114°
• 분자량: 240.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.046 Da
• Monoisotopic Mass: 240.046 Da
• Topological Polar Surface Area: 88.900 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