sodium;2-[4-(2-methylpropyl)phenyl]propanoate | SBID = 2719 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 40.1 | ||
| Ertl TPSA/Å2: | 40.13 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 4.75 | ||
| Charge: | 0.0 | ||
| 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): | 1.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C13H17NaO2 | ||
| M / g/mol: | 228.26 | ||
| Complexity: | 208.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: drug
- Name: sodium;2-[4-(2-methylpropyl)phenyl]propanoate
- Preferred Abbreviation: Ibuprofen sodium
- IUPAC Name: sodium;2-[4-(2-methylpropyl)phenyl]propanoate
- CAS: 31121-93-4
- CID: 5338317
- InChiKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
- InChi: InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
- CanoSmiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
- IsoSmiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
