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Molecule
Sulfoxonium, Trimethyl-, Chloride
CAS: 5034-06-0 · C3H9ClOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5034-06-0
- Molecular Formula
- C3H9ClOS
- Molecular Mass
- 128.62 g/mol
Identifiers
CAS Registry Number
5034-06-0
SMILES
C[S+](C)(C)=O.[Cl-]
InChI Key
KQYWHJICYXXDSQ-UHFFFAOYSA-M
InChI
InChI=1S/C3H9OS.ClH/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
Names and Synonyms
- Sulfoxonium, Trimethyl-, Chloride Synonym
- Sulfoxonium, trimethyl-, chloride Synonym
- Trimethylsulfonium chloride, oxide Synonym
- Trimethyloxosulfonium chloride Synonym
- Trimethylsulfoxonium chloride Synonym
- NSC 221182 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.62 g/mol | CAS Common Chemistry |
| 128.624 g/mol | RDKit | |
| 128.614 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=[S+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9OS.ClH/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQYWHJICYXXDSQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 215-216 °C | CAS Common Chemistry |
| Name | Sulfoxonium, trimethyl-, chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | -2.6206999999999985 | RDKit |
| -2.6207 | RDKit | |
| Molar Refractivity | 25.82349999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.006263588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 128.62 g/mol. Edit any field — others recompute live.
