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Bis[4-(Diphenylsulfonio)Phenyl] Sulfide Bis(Hexafluorophosphate)
CAS: 74227-35-3 | C36H28F6PS3+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74227-35-3
Molecular Formula:
C36H28F6PS3+
Molecular Mass:
701.78 g/mol
Names and Synonyms:
Bis[4-(Diphenylsulfonio)Phenyl] Sulfide Bis(Hexafluorophosphate)
Sulfonium, S,S′-(thiodi-4,1-phenylene)bis[S,S-diphenyl-, hexafluorophosphate(1-) (1:2)
Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, bis[hexafluorophosphate(1-)]
Phosphate(1-), hexafluoro-, (thiodi-4,1-phenylene)bis[diphenylsulfonium] (2:1)
Bis[4-(diphenylsulfonio)phenyl] sulfide bis(hexafluorophosphate)
KI 85
Degacure KI 85
Adeka Optomer SP 55
SP 55
Bis[4-(diphenylsulfonium)phenyl] sulfide bis(hexafluorophosphate)
Degacure KI 85B
Thiobis(4,1-phenylene)-S,S,S′,S′-(tetraphenyldisulfonium) bis(hexafluorophosphate)
Identifiers:
SMILES:
F[P-](F)(F)(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChI:
InChI=1S/C36H28S3.F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-7(2,3,4,5)6/h1-28H;/q+2;-1
Key Properties
Melting Point
230-240 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.78 g/mol | CAS Common Chemistry |
| 701.7830000000002 g/mol | RDKit | |
| 701.0989462660901 g/mol | RDKit | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].S(C1=CC=C(C=C1)[S+](C=2C=CC=CC2)C=3C=CC=CC3)C4=CC=C(C=C4)[S+](C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C36H28S3.F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-7(2,3,4,5)6/h1-28H;/q+2;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCTIIPTWNGPRAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-240 °C | CAS Common Chemistry |
| Name | Bis[4-(diphenylsulfonio)phenyl] sulfide bis(hexafluorophosphate) | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 13.410999999999976 | RDKit |
| Molar Refractivity | 180.66899999999958 | RDKit |
