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Molecule
2,3,5,6-Tetramethylbenzenesulfonyl Chloride
CAS: 60706-63-0 · C10H13ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60706-63-0
- Molecular Formula
- C10H13ClO2S
- Molecular Mass
- 232.73 g/mol
Identifiers
CAS Registry Number
60706-63-0
SMILES
Cc1cc(C)c(C)c(S(=O)(=O)Cl)c1C
InChI Key
ZCXRROBIIMQMHR-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3
Names and Synonyms
- 2,3,5,6-Tetramethylbenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2,3,5,6-tetramethyl- Synonym
- 2,3,5,6-Tetramethylbenzenesulfonyl chloride Synonym
- 2,3,5,6-Tetramethylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.73 g/mol | CAS Common Chemistry |
| 232.73199999999997 g/mol | RDKit | |
| 232.732 g/mol | RDKit | |
| 232.722 g/mol | chempirical lib | |
| 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 |
| 2.8478 | RDKit | |
| Molar Refractivity | 58.42880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 232.032478336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 232.73 g/mol. Edit any field — others recompute live.
