(Perfluorohexyl)phenyliodonium Trifluoromethanesulfonate
PubChem CID
20510796
Structure
Chemical Safety
Molecular Formula
Synonyms
- 77758-84-0
- (Perfluoro-n-hexyl)phenyliodonium trifluoromethanesulfonate
- (Perfluorohexyl)phenyliodonium Trifluoromethanesulfonate
- (Tridecafluorohexyl)phenyliodonium Trifluoromethanesulfonate
- phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
Molecular Weight
672.12 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2007-12-05
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported atom valence, mixture or salt
phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H5F13I.CHF3O3S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
GGWYKYDTNLXUMF-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C=C1)[I+]C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H5F16IO3S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
77758-84-0
- 77758-84-0
- (Perfluoro-n-hexyl)phenyliodonium trifluoromethanesulfonate
- (Perfluorohexyl)phenyliodonium Trifluoromethanesulfonate
- (Tridecafluorohexyl)phenyliodonium Trifluoromethanesulfonate
- phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
- (perfluorohexyl)(phenyl)iodonium trifluoromethanesulfonate
- phenyl(tridecafluorohexyl)iodanium trifluoromethanesulfonate
- MFCD00135119
- SCHEMBL3021253
- DTXSID10608258
- GGWYKYDTNLXUMF-UHFFFAOYSA-M
- AKOS015853096
- DB-056254
- NS00019242
- P1080
- T72934
- PHENYL(1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUOROHEXYL)IODANIUM TRIFLATE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
672.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
671.87486 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
671.87486 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
65.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
634
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
PFAS -> Other/unspecified
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524
PFAS -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
Pictogram(s)
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Skin Irrit. 2 (100%)
Eye Irrit. 2 (100%)
- EPA DSSToxPhenyl(tridecafluorohexyl)iodanium trifluoromethanesulfonatehttps://comptox.epa.gov/dashboard/DTXSID10608258CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice(Perfluorohexyl)phenyliodonium Trifluoromethanesulfonatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.204.788(Perfluorohexyl)phenyliodonium Trifluoromethanesulfonate (EC: 679-831-1)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/209726
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Iodonium, phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-, 1,1,1-trifluoromethanesulfonate (1:1)NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- SpectraBasephenyl(tridecafluorohexyl)iodonium trifluoromethanesulfonatehttps://spectrabase.com/spectrum/FEq3G2wF9hlPHENYL(TRIDECAFLUOROHEXYL)IODONIUM TRIFLUOROMETHANESULFONATEhttps://spectrabase.com/spectrum/8IpdFBZcvcH
- Wikidata(Perfluoro-n-hexyl)phenyliodonium trifluoromethanesulfonatehttps://www.wikidata.org/wiki/Q72500568
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS