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Molecule
Mesitylenesulfonyl Chloride
CAS: 773-64-8 · C9H11ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773-64-8
- Molecular Formula
- C9H11ClO2S
- Molecular Mass
- 218.70 g/mol
Identifiers
CAS Registry Number
773-64-8
SMILES
Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1
InChI Key
PVJZBZSCGJAWNG-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3
Names and Synonyms
- Mesitylenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,4,6-trimethyl- Synonym
- 2-Mesitylenesulfonyl chloride Synonym
- 2,4,6-Trimethylbenzenesulfonyl chloride Synonym
- Mesitylenesulfonyl chloride Synonym
- Mesitylsulfonyl chloride Synonym
- 2,4,6-Trimethylphenylsulfonyl chloride Synonym
- NSC 403295 Synonym
- 2,4,6-Trimethylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.70 g/mol | CAS Common Chemistry |
| 218.70499999999998 g/mol | RDKit | |
| 218.705 g/mol | RDKit | |
| 218.695 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVJZBZSCGJAWNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | Mesitylenesulfonyl 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 | 2.539360000000001 | RDKit |
| 2.5394 | RDKit | |
| Molar Refractivity | 53.69180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.016828272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 218.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11ClO2S.
