N-Hydroxynaphthalimide triflate - ≥99%,Single Metal≤20ppb;Total Metal≤100ppb , CAS No.85342-62-7

CAS: 85342-62-7 Cat. No.: N1520379 Molecular Weight: 345.25 EC Number: 893-422-7

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: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
• InChIKey: LWHOMMCIJIJIGV-UHFFFAOYSA-N
• INCHI: 1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
• Isomeric SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 345.25
• Reaxy-Rn: 15418308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15418308&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Trifluoromethanesulfonates Sulfonyls Methanesulfonates Trihalomethanes Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Trifluoromethanesulfonate - Benzenoid - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Carboxylic acid derivative - Azacycle - Organic oxide - Alkyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Halomethane - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: PGMEA: 1%ethyl lactate: <1%γ-butyrolactone: ~2%
• Melt Point(°C): 212.1-214.2° C
• Molecular Weight: 345.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 344.992 Da
• Monoisotopic Mass: 344.992 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 597.000
• 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