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Molecule
2,4,5-Trichlorobenzenesulfonyl Chloride
CAS: 15945-07-0 · C6H2Cl4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15945-07-0
- Molecular Formula
- C6H2Cl4O2S
- Molecular Mass
- 279.96 g/mol
Identifiers
CAS Registry Number
15945-07-0
SMILES
O=S(=O)(Cl)c1cc(Cl)c(Cl)cc1Cl
InChI Key
WNVVRCKTQSCPAC-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H
Names and Synonyms
- 2,4,5-Trichlorobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,4,5-trichloro- Synonym
- 2,4,5-Trichlorobenzenesulfonyl chloride Synonym
- 2,4,5-Trichlorophenylsulfonyl chloride Synonym
- NSC 26958 Synonym
- 2,4,5-Trichlorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.96 g/mol | CAS Common Chemistry |
| 279.959 g/mol | RDKit | |
| 279.94 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WNVVRCKTQSCPAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 2,4,5-Trichlorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.574300000000001 | RDKit |
| 3.5743 | RDKit | |
| 3.56 | chempirical lib | |
| Molar Refractivity | 54.51080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.85296102399997 g/mol | RDKit |
| Boiling Point | 138 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 279.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl4O2S.
