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Molecule
Trichloromethanesulfonyl Chloride
CAS: 2547-61-7 · CCl4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2547-61-7
- Molecular Formula
- CCl4O2S
- Molecular Mass
- 217.89 g/mol
Identifiers
CAS Registry Number
2547-61-7
SMILES
O=S(=O)(Cl)C(Cl)(Cl)Cl
InChI Key
ZCPSWAFANXCCOT-UHFFFAOYSA-N
InChI
InChI=1S/CCl4O2S/c2-1(3,4)8(5,6)7
Names and Synonyms
- Trichloromethanesulfonyl Chloride Synonym
- Methanesulfonyl chloride, trichloro- Synonym
- Trichloromethanesulfonyl chloride Synonym
- Trichloromethylsulfonyl chloride Synonym
- Trichloromesyl chloride Synonym
- NSC 59663 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.89 g/mol | CAS Common Chemistry |
| 217.888 g/mol | RDKit | |
| 217.869 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 215.83731096 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 = 217.89 g/mol. Edit any field — others recompute live.
