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Molecule
P-Toluenesulfonic Anhydride
CAS: 4124-41-8 · C14H14O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4124-41-8
- Molecular Formula
- C14H14O5S2
- Molecular Mass
- 326.40 g/mol
Identifiers
CAS Registry Number
4124-41-8
SMILES
Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChI Key
PDVFSPNIEOYOQL-UHFFFAOYSA-N
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
Names and Synonyms
- P-Toluenesulfonic Anhydride Common Name
- Benzenesulfonic acid, 4-methyl-, 1,1′-anhydride Synonym
- p-Toluenesulfonic anhydride Synonym
- Benzenesulfonic acid, 4-methyl-, anhydride Synonym
- p-Toluenesulfonic acid anhydride Synonym
- 4-Toluenesulfonic anhydride Synonym
- Tosylic anhydride Synonym
- 4-Toluenesulfonic acid anhydride Synonym
- Toluenesulfonic anhydride Synonym
- 4-Methylphenylsulfonic anhydride Synonym
- p-Toluenesulfonyl anhydride Synonym
- 4-Methylbenzenesulfonic acid anhydride Synonym
- Toluene-4-sulfonic acid ahnydride Synonym
- (4-Methylphenyl)sulfonyl 4-methylbenzenesulfonate Synonym
- 1,3-Bis(4-methylphenyl)-1,1,3,3-tetraoxo-1λ6,3λ6-dithioxane Synonym
- 4-Methylbenzenesulfonic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.40 g/mol | CAS Common Chemistry |
| 326.39500000000004 g/mol | RDKit | |
| 326.395 g/mol | RDKit | |
| 326.381 g/mol | chempirical lib | |
| 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 |
| 2.3976 | RDKit | |
| Molar Refractivity | 77.81460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 326.028265548 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.
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MW = 326.40 g/mol. Edit any field — others recompute live.
