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Molecule
Diphenyliodonium Triflate
CAS: 66003-76-7 · C13H10F3IO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66003-76-7
- Molecular Formula
- C13H10F3IO3S
- Molecular Mass
- 430.19 g/mol
Identifiers
CAS Registry Number
66003-76-7
SMILES
O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChI Key
SBQIJPBUMNWUKN-UHFFFAOYSA-M
InChI
InChI=1S/C12H10I.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
Names and Synonyms
- Diphenyliodonium Triflate Synonym
- Iodonium, diphenyl-, 1,1,1-trifluoromethanesulfonate (1:1) Synonym
- Iodonium, diphenyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- Methanesulfonic acid, trifluoro-, ion(1-), diphenyliodonium Synonym
- Diphenyliodonium triflate Synonym
- Diphenyliodonium trifluoromethanesulfonate Synonym
- Diphenyliodonium trifluoromethanesulfonic acid salt Synonym
- DPI 105 Synonym
- Methanesulfonic acid, 1,1,1-trifluoro-, diphenyliodyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.19 g/mol | CAS Common Chemistry |
| 430.18500000000006 g/mol | RDKit | |
| 430.185 g/mol | RDKit | |
| 430.178 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.[I+](C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10I.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBQIJPBUMNWUKN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 176-177 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | Diphenyliodonium triflate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | -0.13360000000000016 | RDKit |
| -0.1336 | RDKit | |
| Molar Refractivity | 66.03020000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 429.93474784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 430.19 g/mol. Edit any field — others recompute live.
