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Mesitylenesulfonyl Chloride
CAS: 773-64-8 | C9H11ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
773-64-8
Molecular Formula:
C9H11ClO2S
Molecular Mass:
218.70 g/mol
Names and Synonyms:
Mesitylenesulfonyl Chloride
Benzenesulfonyl chloride, 2,4,6-trimethyl-
2-Mesitylenesulfonyl chloride
2,4,6-Trimethylbenzenesulfonyl chloride
Mesitylenesulfonyl chloride
Mesitylsulfonyl chloride
2,4,6-Trimethylphenylsulfonyl chloride
NSC 403295
2,4,6-Trimethylbenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1
InChI:
InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3
Key Properties
Melting Point
56 °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 | 218.70 g/mol | CAS Common Chemistry |
| 218.70499999999998 g/mol | RDKit | |
| 218.016828272 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.69180000000003 | RDKit |
