Benzoate | SBID = 1704 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 40.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 98.0 | ||
| Sum Formula: | C7H5O2- | ||
| M / g/mol: | 121.11 | ||
| Complexity: | 98.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, anion, typical guest, charged
- Name: Benzoate
- Preferred Abbreviation: Benzoate
- IUPAC Name: benzoate
- CAS: 766-76-7
- CID: 242
- InChiKey: WPYMKLBDIGXBTP-UHFFFAOYSA-M
- InChi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
- CanoSmiles: C1=CC=C(C=C1)C(=O)[O-]
- IsoSmiles: C1=CC=C(C=C1)C(=O)[O-]
