2-Ethoxy-5-methylbenzenesulfonamide , CAS No.187471-14-3

CAS: 187471-14-3 Cat. No.: E1283609 분자식: C₉H₁₃NO₃S 분자량: 215.27

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Specifications

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이름과 식별자

• 정식 스마일: CCOC1=C(C=C(C=C1)C)S(=O)(=O)N
• IUPAC Name: 2-ethoxy-5-methylbenzenesulfonamide
• InChIKey: DPGOTEGIJVQWMT-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO3S/c1-3-13-8-5-4-7(2)6-9(8)14(10,11)12/h4-6H,3H2,1-2H3,(H2,10,11,12)
• 분자량: 215.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 215.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.062 Da
• Monoisotopic Mass: 215.062 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 270.000
• 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