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Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)

PubChem CID
16688304
Structure
Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)_small.png
Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • Diphenyl(4-(phenylthio)phenyl)sulfonium hexafluoroantimonate
  • DTXSID601015137
  • Sulfonium, diphenyl(4-(phenylthio)phenyl)-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
  • diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoroantimony(1-)
  • S-4-Thiophenoxyphenyl-S,S-diphenylsulfonium hexafluoroantimonate(1-)
Molecular Weight
607.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-08-23
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoroantimony(1-)
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H19S2.6FH.Sb/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;;;;;;;/h1-19H;6*1H;/q+1;;;;;;;+5/p-6
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SQPBZCDQRJYQKD-UHFFFAOYSA-H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)SC2=CC=C(C=C2)[S+](C3=CC=CC=C3)C4=CC=CC=C4.F[Sb-](F)(F)(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H19S2.F6Sb
C24H19F6S2Sb
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

71449-78-0

2.3.2 Deprecated CAS

1003840-00-3, 1333484-00-6, 2252492-63-8
1003840-00-3, 1333484-00-6, 2252492-63-8, 2761877-74-9

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
607.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
605.98705 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
605.98705 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
428
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1): ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 96.9% (156 of 161) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 3.1% (5 of 161) of reports.
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H302+H332 (54%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

H302 (66.5%): Harmful if swallowed [Warning Acute toxicity, oral]

H317 (94.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H332 (64.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H400 (94.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (11.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

H411 (55.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P391, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 161 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 5 of 161 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 10 notifications provided by 156 of 161 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Acute Tox. 4 (66.5%)

Skin Sens. 1A (94.4%)

Acute Tox. 4 (64.6%)

Aquatic Acute 1 (94.4%)

Aquatic Chronic 1 (11.2%)

Aquatic Chronic 2 (55.9%)

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-)

Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.

REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Diphenyl[4-(phenythio)phenyl]sulfonium hexafluoroantimonate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 ChemIDplus

9.2 NORMAN Suspect List Exchange Classification

9.3 EPA DSSTox Classification

9.4 EPA TSCA and CDR Classification

9.5 EPA Substance Registry Services Tree

10 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-)
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=71449-78-0
  3. ChemIDplus
    Sulfonium, diphenyl(4-(phenylthio)phenyl)-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0071449780
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Sulfonium, diphenyl[4-(phenylthio)phenyl]-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    Sulfonium, diphenyl(4-(phenylthio)phenyl)-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
    https://comptox.epa.gov/dashboard/DTXSID601015137
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use 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
    Diphenyl[4-(phenylsulfanyl)phenyl] sulfonium hexafluoroantimonate(1-)
    https://chem.echa.europa.eu/100.109.162
    Diphenyl[4-(phenylsulfanyl)phenyl] sulfonium hexafluoroantimonate(1-) (EC: 680-227-5)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/14531
  7. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  8. Wikidata
    Diphenyl(4-(phenylthio)phenyl)sulfonium hexafluoroantimonate
    https://www.wikidata.org/wiki/Q126604654
  9. PubChem
  10. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  11. EPA Substance Registry Services
  12. PATENTSCOPE (WIPO)
CONTENTS