Pigment Yellow 97 - ≥95% , CAS No.12225-18-2

CAS: 12225-18-2 Cat. No.: P1038209 Número EC: 235-427-3 PubChem CID: 61559

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=CC(=C(C=C2OC)S(=O)(=O)NC3=CC=CC=C3)OC
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazenyl]-3-oxobutanamide
• InChIKey: WNWZKKBGFYKSGA-UHFFFAOYSA-N
• INCHI: 1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)
• Isómeros SMILES: CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=CC(=C(C=C2OC)S(=O)(=O)NC3=CC=CC=C3)OC
• CAS alternativo: 12225-18-2
• PubChem CID: 61559

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Dimethoxybenzenes Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Beta-hydroxy ketones Aminosulfonyl compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Dimethoxybenzene - P-dimethoxybenzene - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Beta-hydroxy ketone - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Ether - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propiedades químicas y físicas

• Peso molecular: 591.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 590.124 Da
• Monoisotopic Mass: 590.124 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 974.000
• 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