Mls002920228 - ≥95% , CAS No.14278-37-6

CAS: 14278-37-6 Cat. No.: M1365187 분자식: C₁₆H₁₅NO₃S 분자량: 301.4

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: CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)C3=CC=CC=C32
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
• InChIKey: GQAKYOFBASLWCY-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO3S/c1-12-6-8-13(9-7-12)21(19,20)17-11-10-16(18)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
• 분자량: 301.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Hydroquinolones Hydroquinolines Benzenesulfonamides Benzenesulfonyl compounds Aryl alkyl ketones Organosulfonamides Vinylogous amides Sulfonyls Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Tetrahydroquinolone - Quinolone - Benzenesulfonamide - Tetrahydroquinoline - Benzenesulfonyl group - Aryl alkyl ketone - Aryl ketone - Organosulfonic acid amide - Vinylogous amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 301.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 301.077 Da
• Monoisotopic Mass: 301.077 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 488.000
• 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