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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
Names and Synonyms:
2,4,6-Tris(1-Methylethyl)Benzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,4,6-tris(1-methylethyl)-
Benzenesulfonyl chloride, 2,4,6-triisopropyl-
2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
2,4,6-Triisopropylbenzenesulfonyl chloride
2,4,6-Triisopropylphenylsulfonyl chloride
2,4,6-Tris(isopropyl)benzenesulfonyl chloride
NSC 102803
2,4,6-Triisopropylbenzene-1-sulfonyl chloride
Tripsyl chloride
2,4,6-Triisopropylbenzenesulfonoyl chloride
2,4,6-Tri(propan-2-yl)benzenesulfonyl chloride
Identifiers:
SMILES:
CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1
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
Key Properties
Melting Point
96.8-97.5 °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
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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 |
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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 | 302.87 g/mol | CAS Common Chemistry |
| 302.867 g/mol | RDKit | |
| 302.11072865600005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 81.74780000000005 | RDKit |
