Back to Search
Sulfoxonium, Trimethyl-, Chloride
CAS: 5034-06-0 | C3H9ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5034-06-0
Molecular Formula:
C3H9ClOS
Molecular Weight:
128.624 g/mol
Names and Synonyms:
Sulfoxonium, Trimethyl-, Chloride
Sulfoxonium, trimethyl-, chloride
Trimethylsulfonium chloride, oxide
Trimethyloxosulfonium chloride
Trimethylsulfoxonium chloride
NSC 221182
Identifiers:
SMILES:
C[S+](C)(C)=O.[Cl-]
InChI:
InChI=1S/C3H9OS.ClH/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.6206999999999985 | RDKit |
| molecular_mass | 128.62 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].O=[S+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H9OS.ClH/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=KQYWHJICYXXDSQ-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 215-216 °C None | Legacy Database |
| cas-name | Sulfoxonium, trimethyl-, chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.82349999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.624 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.006263588 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
