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P-Toluenesulfonic Anhydride
CAS: 4124-41-8 | C14H14O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4124-41-8
Molecular Formula:
C14H14O5S2
Molecular Mass:
326.40 g/mol
Names and Synonyms:
P-Toluenesulfonic Anhydride
Benzenesulfonic acid, 4-methyl-, 1,1′-anhydride
p-Toluenesulfonic anhydride
Benzenesulfonic acid, 4-methyl-, anhydride
p-Toluenesulfonic acid anhydride
4-Toluenesulfonic anhydride
Tosylic anhydride
4-Toluenesulfonic acid anhydride
Toluenesulfonic anhydride
4-Methylphenylsulfonic anhydride
p-Toluenesulfonyl anhydride
4-Methylbenzenesulfonic acid anhydride
Toluene-4-sulfonic acid ahnydride
(4-Methylphenyl)sulfonyl 4-methylbenzenesulfonate
1,3-Bis(4-methylphenyl)-1,1,3,3-tetraoxo-1λ6,3λ6-dithioxane
4-Methylbenzenesulfonic anhydride
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChI:
InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
Key Properties
Melting Point
122-125 °C (decomp)
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 | 326.40 g/mol | CAS Common Chemistry |
| 326.39500000000004 g/mol | RDKit | |
| 326.028265548 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OS(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDVFSPNIEOYOQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-125 °C (decomp) | CAS Common Chemistry |
| Name | p-Toluenesulfonic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.51 Ų | RDKit |
| LogP | 2.397640000000001 | RDKit |
| Molar Refractivity | 77.81460000000004 | RDKit |
