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Molecule
2,2′-Bis(Trifluoromethanesulfonyloxy)-1,1′-Binaphthyl
CAS: 128575-34-8 · C22H12F6O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128575-34-8
- Molecular Formula
- C22H12F6O6S2
- Molecular Mass
- 550.45 g/mol
Identifiers
CAS Registry Number
128575-34-8
SMILES
O=S(=O)(Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F
InChI Key
OYJLCOSEYYZULE-UHFFFAOYSA-N
InChI
InChI=1S/C22H12F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h1-12H
Names and Synonyms
- 2,2′-Bis(Trifluoromethanesulfonyloxy)-1,1′-Binaphthyl Systematic Name
- Methanesulfonic acid, 1,1,1-trifluoro-, 1,1′-[1,1′-binaphthalene]-2,2′-diyl ester Synonym
- Methanesulfonic acid, trifluoro-, [1,1′-binaphthalene]-2,2′-diyl ester, (±)- Synonym
- Methanesulfonic acid, trifluoro-, [1,1′-binaphthalene]-2,2′-diyl ester Synonym
- 2,2′-Bis(trifluoromethanesulfonyloxy)-1,1′-binaphthyl Synonym
- 2,2′-Bis(trifluoromethanesulfonyloxy)-1,1′-binaphthalene Synonym
- NSC 686511 Synonym
- 1,1′-Binaphthyl-2,2′-ditosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.45 g/mol | CAS Common Chemistry |
| 550.4540000000002 g/mol | RDKit | |
| 550.454 g/mol | RDKit | |
| 550.44 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC=1C=CC=2C=CC=CC2C1C3=C(OS(=O)(=O)C(F)(F)F)C=CC=4C=CC=CC43)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C22H12F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=OYJLCOSEYYZULE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-Bis(trifluoromethanesulfonyloxy)-1,1′-binaphthyl | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 6.116800000000004 | RDKit |
| 6.1168 | RDKit | |
| Molar Refractivity | 118.09560000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 549.997949424 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 = 550.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H12F6O6S2.
