Showing Metabocard for toluene-4-sulfonate (BASm0001375)
| Common Name | Toluene-4-sulfonate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C7H7O3S |
| Average Mass | 171.19000 |
| Monoisotopic Mass | 171.01214 |
| IUPAC Name | 4-methylbenzene-1-sulfonic acid |
| Traditional Name | Toluenesulfonic acid |
| CAS Registry Number | Not Available |
| SMILES | Cc1ccc(S(=O)(=O)[O-])cc1 |
| InChI Identifier | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 |
| InChI Key | JOXIMZWYDAKGHI-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:27023 |
| MiMeDB ID | MMDBc0054677 |
| State | Expected Solid |
| Water Solubility | 2.30e+00 g/l |
| logP | -0.88 |
| logS | -1.87 |
| pKa (Strongest Acidic) | -2.14 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 54.37 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 41.72 m³·mol⁻¹ |
| Polarizability | 16.41 |