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Molecule
Triphenylsulfonium Chloride
CAS: 4270-70-6 · C18H15ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4270-70-6
- Molecular Formula
- C18H15ClS
- Molecular Mass
- 298.84 g/mol
Identifiers
CAS Registry Number
4270-70-6
SMILES
[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI Key
ZFEAYIKULRXTAR-UHFFFAOYSA-M
InChI
InChI=1S/C18H15S.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
Names and Synonyms
- Triphenylsulfonium Chloride Synonym
- Sulfonium, triphenyl-, chloride (1:1) Synonym
- Sulfonium, triphenyl-, chloride Synonym
- Triphenylsulfonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.84 g/mol | CAS Common Chemistry |
| 298.838 g/mol | RDKit | |
| 298.828 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[S+](C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15S.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFEAYIKULRXTAR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 277 °C | CAS Common Chemistry |
| Name | Triphenylsulfonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7859999999999994 | RDKit |
| 1.786 | RDKit | |
| Molar Refractivity | 81.48900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.05829916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 298.84 g/mol. Edit any field — others recompute live.
