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Molecule
Bis[4-(Diphenylsulfonio)Phenyl] Sulfide Bis(Hexafluorophosphate)
CAS: 74227-35-3 · C36H28F6PS3+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74227-35-3
- Molecular Formula
- C36H28F6PS3+
- Molecular Mass
- 701.78 g/mol
Identifiers
CAS Registry Number
74227-35-3
SMILES
F[P-](F)(F)(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChI Key
WCTIIPTWNGPRAJ-UHFFFAOYSA-N
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
Names and Synonyms
- Bis[4-(Diphenylsulfonio)Phenyl] Sulfide Bis(Hexafluorophosphate) Synonym
- Sulfonium, S,S′-(thiodi-4,1-phenylene)bis[S,S-diphenyl-, hexafluorophosphate(1-) (1:2) Synonym
- Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, bis[hexafluorophosphate(1-)] Synonym
- Phosphate(1-), hexafluoro-, (thiodi-4,1-phenylene)bis[diphenylsulfonium] (2:1) Synonym
- Bis[4-(diphenylsulfonio)phenyl] sulfide bis(hexafluorophosphate) Synonym
- KI 85 Synonym
- Degacure KI 85 Synonym
- Adeka Optomer SP 55 Synonym
- SP 55 Synonym
- Bis[4-(diphenylsulfonium)phenyl] sulfide bis(hexafluorophosphate) Synonym
- Degacure KI 85B Synonym
- Thiobis(4,1-phenylene)-S,S,S′,S′-(tetraphenyldisulfonium) bis(hexafluorophosphate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.78 g/mol | CAS Common Chemistry |
| 701.7830000000002 g/mol | RDKit | |
| 701.783 g/mol | RDKit | |
| 703.655 g/mol | chempirical lib | |
| 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 |
| 13.411 | RDKit | |
| Molar Refractivity | 180.66899999999958 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 701.0989462660901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 701.78 g/mol. Edit any field — others recompute live.
