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Molecule
Sulfonium, Cyclopropyldiphenyl-, Tetrafluoroborate(1-) (1:1)
CAS: 33462-81-6 · C15H15BF4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33462-81-6
- Molecular Formula
- C15H15BF4S
- Molecular Mass
- 314.16 g/mol
Identifiers
CAS Registry Number
33462-81-6
SMILES
F[B-](F)(F)F.c1ccc([S+](c2ccccc2)C2CC2)cc1
InChI Key
DWEYKSWKFYZEGZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H15S.BF4/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14;2-1(3,4)5/h1-10,15H,11-12H2;/q+1;-1
Names and Synonyms
- Sulfonium, Cyclopropyldiphenyl-, Tetrafluoroborate(1-) (1:1) Systematic Name
- Sulfonium, cyclopropyldiphenyl-, tetrafluoroborate(1-) (1:1) Synonym
- Sulfonium, cyclopropyldiphenyl-, tetrafluoroborate(1-) Synonym
- Borate(1-), tetrafluoro-, cyclopropyldiphenylsulfonium Synonym
- Cyclopropyldiphenylsulfonium tetrafluoroborate Synonym
- Cyclopropyldiphenylsulfonium fluoborate Synonym
- Diphenylcyclopropylsulfonium tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.16 g/mol | CAS Common Chemistry |
| 314.1560000000001 g/mol | RDKit | |
| 314.156 g/mol | RDKit | |
| 314.147 g/mol | chempirical lib | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].C=1C=CC(=CC1)[S+](C=2C=CC=CC2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15S.BF4/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14;2-1(3,4)5/h1-10,15H,11-12H2;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWEYKSWKFYZEGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | Sulfonium, cyclopropyldiphenyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.185300000000003 | RDKit |
| 5.1853 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 79.98900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 314.09236476000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 314.16 g/mol. Edit any field — others recompute live.
