4-Methylbenzenesulfonate | SBID = 1850 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C7H7O3S- | ||
| M / g/mol: | 171.19368 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, anion, charged
- Name: 4-Methylbenzenesulfonate
- Preferred Abbreviation: 4-Methylbenzenesulfonate
- IUPAC Name:
- CAS: 16722-51-3
- CID: -771
- InChiKey: JOXIMZWYDAKGHI-UHFFFAOYSA-M
- InChi: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
- CanoSmiles: Cc1ccc(cc1)S(=O)(=O)[O-]
- IsoSmiles: CC1=CC=C(S(=O)([O-])=O)C=C1
