Sodium 2,6-Dinitro-4-(trifluoromethyl)benzenesulfonate - ≥95% , CAS No.54495-25-9

CAS: 54495-25-9 Cat. No.: S161243 Peso molecular: 338.14 PubChem CID: 2737132

GRADE & PURITY ≥95%

Synonyms

2,6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid,sodium salt | A830214 | MFCD00059068 | 2,6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid, sodium salt | T71042 | Z57957017 | DTXSID00371863 | sodium 2,6-dinitro-4-trifluoromethylbenzenesulfonate | D201

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid, sodium salt | A830214 | MFCD00059068 | 2, 6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid, sodium salt | T71042 | Z57957017 | DTXSID00371863 | sodium 2, 6-dinitro-4-trifluoromethylbenzenesulfonate | D201

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488192868
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192868
• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+]
• IUPAC Name: sodium;2,6-dinitro-4-(trifluoromethyl)benzenesulfonate
• InChIKey: PYGGEZQHHQFWCY-UHFFFAOYSA-M
• INCHI: 1S/C7H3F3N2O7S.Na/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16;/h1-2H,(H,17,18,19);/q;+1/p-1
• Isómeros SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+]
• PubChem CID: 2737132
• Peso molecular: 338.14
• Reaxy-Rn: 4118696

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonic acids and derivatives Arylsulfonic acids and derivatives Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metal halides Organic oxides Organic sodium salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic metal halide - Organic alkali metal salt - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organosulfur compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic sodium salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubilidad: Soluble in water
• Peso molecular: 338.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 337.943 Da
• Monoisotopic Mass: 337.943 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 465.000
• 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: 2

XLogP3

Referencias

1. Jinyuan Geng, Guowei Zhou, Song Guo, Gaoyuan Wang, Jiangfeng Ma, Chaoqun Ma.  (2025)  Dextran based dual-dynamic-network hydrogel for chronic wound healing with mechanically adaptive, antibacterial, and pH-responsive drug delivery.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40480582] [10.1016/j.ijbiomac.2025.144865]