S-Diclofenac - ≥99% , CAS No.912758-00-0

CAS: 912758-00-0 Cat. No.: S1346300 Peso molecular: 504.5

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)NC4=C(C=CC=C4Cl)Cl
• IUPAC Name: [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
• InChIKey: BRDUXOHVEZVAHI-UHFFFAOYSA-N
• INCHI: 1S/C23H15Cl2NO2S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)28-16-10-8-14(9-11-16)20-13-22(29)31-30-20/h1-11,13,26H,12H2
• Peso molecular: 504.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Dichlorobenzenes Primary aromatic amines 1,2-dithiole-3-thiones Aryl chlorides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Secondary amines Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Aniline or substituted anilines - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2-dithiole-3-thione - Primary aromatic amine - Heteroaromatic compound - Dithiole - 1,2-dithiole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Propiedades químicas y físicas

• Peso molecular: 504.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 502.964 Da
• Monoisotopic Mass: 502.964 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 674.000
• 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