Diphenyl [4- (tert butoxyacetoxy) phenyl] trifluoromethanesulfonate - ≥99%,Single Metal≤20ppb;Total Metal≤100ppb , CAS No.180801-55-2

CAS: 180801-55-2 Cat. No.: D1520326 Molecular Weight: 542.59 EC Number: 622-399-6 PubChem CID: 16213834

GRADE & PURITY ≥99%, Single Metal≤20ppb;Total Metal≤100ppb

Storage

Room temperature

Specifications

Specifications & Purity

≥99%, Single Metal≤20ppb;Total Metal≤100ppb

Storage

Room temperature

Purity

≥99%

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(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
• InChIKey: KMJCYKNSIKZQFX-UHFFFAOYSA-M
• INCHI: 1S/C24H25O3S.CHF3O3S/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;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC(C)(C)OC(=O)COC1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 16213834
• Molecular Weight: 542.59

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: Trifluoromethanesulfonates Phenoxy compounds Phenol ethers Alkyl aryl ethers Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Phenoxyacetate - Phenoxy compound - Trifluoromethanesulfonate - Phenol ether - Alkyl aryl ether - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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

• Melt Point(°C): 106-107
• Molecular Weight: 542.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 542.104 Da
• Monoisotopic Mass: 542.104 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 593.000
• 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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