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Trichloromethanesulfonyl Chloride
CAS: 2547-61-7 | CCl4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2547-61-7
Molecular Formula:
CCl4O2S
Molecular Mass:
217.89 g/mol
Names and Synonyms:
Trichloromethanesulfonyl Chloride
Methanesulfonyl chloride, trichloro-
Trichloromethanesulfonyl chloride
Trichloromethylsulfonyl chloride
Trichloromesyl chloride
NSC 59663
Identifiers:
SMILES:
O=S(=O)(Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/CCl4O2S/c2-1(3,4)8(5,6)7
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
140.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.89 g/mol | CAS Common Chemistry |
| 217.888 g/mol | RDKit | |
| 215.83731096 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CCl4O2S/c2-1(3,4)8(5,6)7 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCPSWAFANXCCOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | Trichloromethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.8827 | RDKit |
| Molar Refractivity | 35.0628 | RDKit |
