(S)-Mandelic acid methyl ester | SBID = 135 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 46.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| 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: | 132.1 | ||
| Sum Formula: | C9H10O3 | ||
| M / g/mol: | 166.176 | ||
| Complexity: | 150.0 | ||
| Number of Conformers: | 7.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: (S)-Mandelic acid methyl ester
- Preferred Abbreviation: Methyl-(S)-(+)-mandelate
- IUPAC Name: methyl (2S)-2-hydroxy-2-phenylacetate
- CAS: 21210-43-5
- CID: 643570
- InChiKey: ITATYELQCJRCCK-QMMMGPOBSA-N
- InChi: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
- CanoSmiles: COC(=O)C(C1=CC=CC=C1)O
- IsoSmiles: COC(=O)[C@H](C1=CC=CC=C1)O
