1,1,1-Trifluoromethanesulfonic acid 2-(1,3-dihydro-1,3-dioxo-2H-benz[f]isoindol-2-yl)ethyl ester - ≥90% , CAS No.128651-50-3

CAS: 128651-50-3 Cat. No.: N131083 Molecular Weight: 373.3 PubChem CID: 124968

GRADE & PURITY ≥90%

Synonyms

128651-50-3|2-(2,3-Naphthalimino)ethyl trifluoromethanesulfonate|2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate|1,1,1-Trifluoromethanesulfonic Acid 2-(1,3-Dihydro-1,3-dioxo-2H-benz[f]isoindol-2-yl)ethyl Ester|2-Nie-tfms|VKCKBLUPFMXLRO-U

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Fluorescent probe that reacts rapidly with anions of carboxylic acids in acetonitrile, carnitines, and acylcarnitines in tissue for sensitive fluorimetric detection.

Specifications

Synonyms

128651-50-3 | 2-(2, 3-Naphthalimino)ethyl trifluoromethanesulfonate | 2-(1, 3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate | 1, 1, 1-Trifluoromethanesulfonic Acid 2-(1, 3-Dihydro-1, 3-dioxo-2H-benz[f]isoindol-2-yl)ethyl Ester | 2-Nie-tfms | VKCKBLUPFMXLRO-U

Specifications & Purity

≥90%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C3=O)CCOS(=O)(=O)C(F)(F)F
• IUPAC Name: 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate
• InChIKey: VKCKBLUPFMXLRO-UHFFFAOYSA-N
• INCHI: 1S/C15H10F3NO5S/c16-15(17,18)25(22,23)24-6-5-19-13(20)11-7-9-3-1-2-4-10(9)8-12(11)14(19)21/h1-4,7-8H,5-6H2
• Isomeric SMILES: C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C3=O)CCOS(=O)(=O)C(F)(F)F
• PubChem CID: 124968
• Molecular Weight: 373.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Naphthalenes Isoindoles Trifluoromethanesulfonates N-substituted carboxylic acid imides Sulfonic acid esters Organosulfonic acid esters Methanesulfonates Sulfonyls Trihalomethanes Azacyclic compounds Organofluorides Organic oxides Organopnictogen compounds Alkyl fluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Naphthalene - Isoindole - Trifluoromethanesulfonate - Carboxylic acid imide, n-substituted - Sulfonic acid ester - Organosulfonic acid ester - Benzenoid - Sulfonyl - Carboxylic acid imide - Organosulfonic acid or derivatives - Methanesulfonate - Organic sulfonic acid or derivatives - Trihalomethane - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Halomethane - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

• Solubility: DMSO (Slightly), Ethyl Acetate (Slightly)
• Sensitivity: Light & Moisture Sensitive.
• Melt Point(°C): >115°C (dec.)
• Molecular Weight: 373.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 373.023 Da
• Monoisotopic Mass: 373.023 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 625.000
• 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