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Molecule
2,4-Dichloro-5-Methylbenzenesulfonyl Chloride
CAS: 28286-86-4 · C7H5Cl3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28286-86-4
- Molecular Formula
- C7H5Cl3O2S
- Molecular Mass
- 259.54 g/mol
Identifiers
CAS Registry Number
28286-86-4
SMILES
Cc1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChI Key
DFBKCDYLPLBSJP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3
Names and Synonyms
- 2,4-Dichloro-5-Methylbenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2,4-dichloro-5-methyl- Synonym
- m-Toluenesulfonyl chloride, 4,6-dichloro- Synonym
- 2,4-Dichloro-5-methylbenzenesulfonyl chloride Synonym
- 2,4-Dichlorotoluene-5-sulfochloride Synonym
- 2,4-Dichloro-5-methylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.54 g/mol | CAS Common Chemistry |
| 259.541 g/mol | RDKit | |
| 259.525 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=C(Cl)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFBKCDYLPLBSJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-methylbenzenesulfonyl 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 | 3.2293200000000013 | RDKit |
| 3.2293 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 54.237800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.90758344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 259.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3O2S.
