Sodium pentafluorobenzenesulfonate - ≥95% , CAS No.120193-44-4

CAS: 120193-44-4 Cat. No.: S986518 Peso molecular: 270.11

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: C1(=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F)F.[Na+]
• IUPAC Name: sodium;2,3,4,5,6-pentafluorobenzenesulfonate
• InChIKey: SURWZXDYYLMDQT-UHFFFAOYSA-M
• INCHI: 1S/C6HF5O3S.Na/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h(H,12,13,14);/q;+1/p-1
• Isómeros SMILES: C1(=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F)F.[Na+]
• CAS alternativo: 313-50-8
• Peso molecular: 270.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Fluorobenzenes Aryl fluorides Sulfonyls Organosulfonic acids Organic metal halides Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organosulfur compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic sodium salt - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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: 270.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 269.939 Da
• Monoisotopic Mass: 269.939 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 318.000
• 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

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