Back to Search
Molecule
2,4,6-Tris(1-Methylethyl)Benzenesulfonyl Chloride
CAS: 6553-96-4 · C15H23ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6553-96-4
- Molecular Formula
- C15H23ClO2S
- Molecular Mass
- 302.87 g/mol
Identifiers
CAS Registry Number
6553-96-4
SMILES
CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1
InChI Key
JAPYIBBSTJFDAK-UHFFFAOYSA-N
InChI
InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3
Names and Synonyms
- 2,4,6-Tris(1-Methylethyl)Benzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,4,6-tris(1-methylethyl)- Synonym
- Benzenesulfonyl chloride, 2,4,6-triisopropyl- Synonym
- 2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride Synonym
- 2,4,6-Triisopropylbenzenesulfonyl chloride Synonym
- 2,4,6-Triisopropylphenylsulfonyl chloride Synonym
- 2,4,6-Tris(isopropyl)benzenesulfonyl chloride Synonym
- NSC 102803 Synonym
- 2,4,6-Triisopropylbenzene-1-sulfonyl chloride Synonym
- Tripsyl chloride Synonym
- 2,4,6-Triisopropylbenzenesulfonoyl chloride Synonym
- 2,4,6-Tri(propan-2-yl)benzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.87 g/mol | CAS Common Chemistry |
| 302.867 g/mol | RDKit | |
| 302.857 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAPYIBBSTJFDAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.8-97.5 °C | CAS Common Chemistry |
| Name | 2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.984300000000005 | RDKit |
| 4.9843 | RDKit | |
| 5.37 | chempirical lib | |
| Molar Refractivity | 81.74780000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 302.11072865600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 302.87 g/mol. Edit any field — others recompute live.
