p-Toluenesulfonic acid
13994
Reference
p-Toluenesulfonic acid Structure
Systematic / IUPAC Name: 4-Methylbenzenesulfonic acid
ID: Reference13994
Other Names: AA-4075
Formula: C7H8O3S
Class: Endogenous Metabolites
Spectral Data
p-Toluenesulfonic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap ID-X with ETD_Cal Gateshead |
| No. of Spectral Trees | 1 |
| No. of Spectra | 185 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/7/2026 9:40:27 AM |
Identificators
| InChI | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) |
| InChI Key | JOXIMZWYDAKGHI-UHFFFAOYSA-N |
| Canonical SMILES | Cc1ccc(S(=O)(=O)O)cc1 |
| CAS | |
| Splash | |
| Other Names | AA-4075 |
In Other Databases
| KEGG | C06677 |
| PubChem | 20307553; 6101 |
| Wikipedia | P-Toluenesulfonic acid |
| ChEBI | CHEBI:27849 |
| HMDb | HMDB59933 |
| DrugBank | DB03120; DB03120 |
| ChEMBL | CHEMBL541253 |
| ChemSpider | 765; 5876 |