Diphenyl [4- (tert butoxyacetoxy) phenyl] salt: Perfluorobutyl sulfonate (1:1) - ≥99.5%,Single Metal≤10ppb;Total Metal≤50ppb , CAS No.857285-80-4

CAS: 857285-80-4 Cat. No.: D1520338 Molecular Weight: 692.600

GRADE & PURITY ≥99.5%, Single Metal≤10ppb;Total Metal≤50ppb

Storage

Room temperature

Specifications

Specifications & Purity

≥99.5%, Single Metal≤10ppb;Total Metal≤50ppb

Storage

Room temperature

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)COC1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• IUPAC Name: [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• InChIKey: QGJXWNMBTQGAFT-UHFFFAOYSA-M
• INCHI: 1S/C24H25O3S.C4HF9O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,18H2,1-3H3;(H,14,15,16)/q+1;/p-1
• Molecular Weight: 692.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Perfluoroalkyl sulfonic acid and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Sulfonyls Organosulfonic acids Alkanesulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Phenoxyacetate - Perfluoroalkyl sulfonic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Chemical and Physical Properties

• Molecular Weight: 692.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 692.095 Da
• Monoisotopic Mass: 692.095 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 823.000
• 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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