Azoxydapsone , CAS No.35040-12-1

CAS: 35040-12-1 Cat. No.: A1228988 分子式: C₂₄H₂₀N₄O₅S₂ 分子量: 508.57 PubChem CID: 380146

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N=[N+](C3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N)[O-]
• IUPAC Name: [4-(4-aminophenyl)sulfonylphenyl]-[4-(4-aminophenyl)sulfonylphenyl]imino-oxidoazanium
• InChIKey: SMEWQWPADHSEIL-UHFFFAOYSA-N
• INCHI: 1S/C24H20N4O5S2/c25-17-1-9-21(10-2-17)34(30,31)23-13-5-19(6-14-23)27-28(29)20-7-15-24(16-8-20)35(32,33)22-11-3-18(26)4-12-22/h1-16H,25-26H2
• 異性体SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N=[N+](C3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N)[O-]
• PubChem CID: 380146
• 分子量: 508.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Aniline and substituted anilines Sulfones Azoxy compounds Primary amines Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Aniline or substituted anilines - Azoxy compound - Sulfone - Sulfonyl - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic oxide - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

化学的性質と物理的性質

• 分子量: 508.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 508.088 Da
• Monoisotopic Mass: 508.088 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 927.000
• 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