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Molecule
Sulfonium, (Thiodi-4,1-Phenylene)Bis[Diphenyl-, (Oc-6-11)-Hexafluoroantimonate(1-) (1:2)
CAS: 89452-37-9 · C36H28F6S3Sb+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89452-37-9
- Molecular Formula
- C36H28F6S3Sb+
- Molecular Mass
- 792.57 g/mol
Identifiers
CAS Registry Number
89452-37-9
SMILES
[F-].[F-].[F-].[F-].[F-].[F-].[Sb+5].c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChI Key
CIBFRRFREVQSJD-UHFFFAOYSA-H
InChI
InChI=1S/C36H28S3.6FH.Sb/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;;;;;;;/h1-28H;6*1H;/q+2;;;;;;;+5/p-6
Names and Synonyms
- Sulfonium, (Thiodi-4,1-Phenylene)Bis[Diphenyl-, (Oc-6-11)-Hexafluoroantimonate(1-) (1:2) Synonym
- Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, (OC-6-11)-hexafluoroantimonate(1-) (1:2) Synonym
- Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, bis[(OC-6-11)-hexafluoroantimonate(1-)] Synonym
- Antimonate(1-), hexafluoro-, (OC-6-11)-, (thiodi-4,1-phenylene)bis[diphenylsulfonium] (2:1) Synonym
- 4,4′-Bis[diphenylsulfonio]phenylsulfide bishexafluoroantimonate Synonym
- SarCat KI 85 Synonym
- Bis[4-(diphenylsulfonio)phenyl] sulfide bis(hexafluoroantimonate) Synonym
- KI 85 Synonym
- IHT-PI 436 Synonym
- TR-PAG 201 Synonym
- Easepi 6992 Synonym
- PI 6992 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 792.57 g/mol | CAS Common Chemistry |
| 792.5690000000002 g/mol | RDKit | |
| 792.569 g/mol | RDKit | |
| 802.505 g/mol | chempirical lib | |
| Canonical SMILES | [F-][Sb+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/C36H28S3.6FH.Sb/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;;;;;;;/h1-28H;6*1H;/q+2;;;;;;;+5/p-6 | CAS Common Chemistry |
| InChI Key | InChIKey=CIBFRRFREVQSJD-UHFFFAOYSA-H | CAS Common Chemistry |
| Name | Sulfonium, (thiodi-4,1-phenylene)bis[diphenyl-, (OC-6-11)-hexafluoroantimonate(1-) (1:2) | 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 | -8.32820000000003 | RDKit |
| -8.3282 | RDKit | |
| Molar Refractivity | 172.8549999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 791.0290003360901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 792.57 g/mol. Edit any field — others recompute live.
