N-Hydroxy-5-norbornene-2,3-dicarboximide perfluoro-1-butanesulfonate - electronic grade, ≥99% metals basis , CAS No.307531-76-6

CAS: 307531-76-6 Cat. No.: N476346 Molecular Weight: 461.26

GRADE & PURITY Electronic grade, ≥99% metals basis

Synonyms

DTXSID70896270 | 1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-methanoisoindol-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate | (3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate | PNXSDOXXIOPXPY-UHFFFAOYSA-N

Storage

Room temperature

Overview

Description

Cationic photoinitiator. Nonionic photoacid generator.

Specifications

Synonyms

DTXSID70896270 | 1, 3-Dioxo-1, 3, 3a, 4, 7, 7a-hexahydro-2h-4, 7-methanoisoindol-2-yl 1, 1, 2, 2, 3, 3, 4, 4, 4-nonafluorobutane-1-sulfonate | (3, 5-Dioxo-4-azatricyclo[5.2.1.02, 6]dec-8-en-4-yl) 1, 1, 2, 2, 3, 3, 4, 4, 4-nonafluorobutane-1-sulfonate | PNXSDOXXIOPXPY-UHFFFAOYSA-N

Specifications & Purity

electronic grade, ≥99% metals basis

Storage

Room temperature

Grade

Electronic grade

Purity

≥99% metals basis

Names and Identifiers

• Canonical Smiles: C1C2C=CC1C3C2C(=O)N(C3=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• InChIKey: PNXSDOXXIOPXPY-UHFFFAOYSA-N
• INCHI: 1S/C13H8F9NO5S/c14-10(15,12(18,19)20)11(16,17)13(21,22)29(26,27)28-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-7H,3H2
• Isomeric SMILES: C1C2C=CC1C3C2C(=O)N(C3=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Molecular Weight: 461.26
• Reaxy-Rn: 11333275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11333275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl sulfonic acid and derivatives
• Alternative Parents: Isoindolones Pyrrolidine-2-ones Sulfonyls Organosulfonic acids and derivatives Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Isoindolone - Isoindoline - Isoindole or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Lactam - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
• 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: γ-butyrolactone: 50%PGMEA: >50%ethyl lactate: 50%
• Molecular Weight: 461.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 460.998 Da
• Monoisotopic Mass: 460.998 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 861.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1