(S)-(+)-Mandelic acid | SBID = 133 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 57.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.6 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 118.6 | ||
| Sum Formula: | C8H8O3 | ||
| M / g/mol: | 152.149 | ||
| Complexity: | 138.0 | ||
| Number of Conformers: | 9.0 |
Identifiers
- Tags: aromatic
- Name: (S)-(+)-Mandelic acid
- Preferred Abbreviation: (S)-Mandelic acid
- IUPAC Name: (2S)-2-hydroxy-2-phenylacetic acid
- CAS: 17199-29-0
- CID: 439616
- InChiKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
- InChi: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
- CanoSmiles: C1=CC=C(C=C1)C(C(=O)O)O
- IsoSmiles: C1=CC=C(C=C1)[C@@H](C(=O)O)O
