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2,3,5,6-Tetramethylbenzenesulfonyl Chloride
CAS: 60706-63-0 | C10H13ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60706-63-0
Molecular Formula:
C10H13ClO2S
Molecular Mass:
232.73 g/mol
Names and Synonyms:
2,3,5,6-Tetramethylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,3,5,6-tetramethyl-
2,3,5,6-Tetramethylbenzenesulfonyl chloride
2,3,5,6-Tetramethylbenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1cc(C)c(C)c(S(=O)(=O)Cl)c1C
InChI:
InChI=1S/C10H13ClO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3
Key Properties
Melting Point
98-99 °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 | 232.73 g/mol | CAS Common Chemistry |
| 232.73199999999997 g/mol | RDKit | |
| 232.032478336 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=C(C=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCXRROBIIMQMHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetramethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.847780000000001 | RDKit |
| Molar Refractivity | 58.42880000000003 | RDKit |
