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Molecule
Bis(1,1-Dimethylethyl)[[(Trifluoromethyl)Sulfonyl]Oxy]Silyl 1,1,1-Trifluoromethanesulfonate
CAS: 85272-31-7 · C10H18F6O6S2Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85272-31-7
- Molecular Formula
- C10H18F6O6S2Si
- Molecular Mass
- 440.46 g/mol
Identifiers
CAS Registry Number
85272-31-7
SMILES
CC(C)(C)[Si](OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)C(C)(C)C
InChI Key
HUHKPYLEVGCJTG-UHFFFAOYSA-N
InChI
InChI=1S/C10H18F6O6S2Si/c1-7(2,3)25(8(4,5)6,21-23(17,18)9(11,12)13)22-24(19,20)10(14,15)16/h1-6H3
Names and Synonyms
- Bis(1,1-Dimethylethyl)[[(Trifluoromethyl)Sulfonyl]Oxy]Silyl 1,1,1-Trifluoromethanesulfonate Systematic Name
- Methanesulfonic acid, 1,1,1-trifluoro-, bis(1,1-dimethylethyl)[[(trifluoromethyl)sulfonyl]oxy]silyl ester Synonym
- Methanesulfonic acid, trifluoro-, bis(1,1-dimethylethyl)silylene ester Synonym
- Bis(1,1-dimethylethyl)[[(trifluoromethyl)sulfonyl]oxy]silyl 1,1,1-trifluoromethanesulfonate Synonym
- Di-tert-butylsilyl bis(trifluoromethanesulfonate) Synonym
- Di-tert-butylbis(trifluoromethanesulfonato)silane Synonym
- Di(tert-butyl)silyl ditriflate Synonym
- (tert-Butyl)2(OTf)2Si Synonym
- [Ditert-butyl(trifluoromethylsulfonyloxy)silyl] trifluoromethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.46 g/mol | CAS Common Chemistry |
| 440.4560000000001 g/mol | RDKit | |
| 440.456 g/mol | RDKit | |
| 440.442 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.358 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O[Si](OS(=O)(=O)C(F)(F)F)(C(C)(C)C)C(C)(C)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H18F6O6S2Si/c1-7(2,3)25(8(4,5)6,21-23(17,18)9(11,12)13)22-24(19,20)10(14,15)16/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUHKPYLEVGCJTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(1,1-dimethylethyl)[[(trifluoromethyl)sulfonyl]oxy]silyl 1,1,1-trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 3.7612000000000023 | RDKit |
| 3.7612 | RDKit | |
| Molar Refractivity | 77.30360000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 440.0218261459999 g/mol | RDKit |
| Boiling Point | 73-75 °C @ 0.35 Torr | CAS Common Chemistry |
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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20
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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 = 440.46 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
