| SpectraBase Spectrum ID |
2tntoK0GIa |
| Name |
Benzoic Acid 2-[(3R,4S)-4-(4-Chlorophenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-ethyl Ester |
| Appearance |
Colorless oil |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C22H26ClNO2S |
| InChI |
InChI=1S/C22H26ClNO2S/c1-24-12-11-21(17-7-9-20(23)10-8-17)19(15-24)16-27-14-13-26-22(25)18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3/t19-,21-/m1/s1 |
| InChIKey |
GBRACIWJCUBBNF-TZIWHRDSSA-N |
| Ionization Type |
EI |
| Molecular Weight |
403.968 g/mol |
| Optical Rotation |
[a]D25 = +63.7 (c = 0.33, CHCl3) |
| SMILES |
C(c1ccccc1)(=O)OCCSC[C@]1(CN(CC[C@@]1(c1ccc(cc1)Cl)[H])C)[H] |
| SPLASH |
splash10-0pi0-0890000000-c7bfaeb4285676f28752 |
| Source of Spectrum |
US8153657B2 |
| Thin-Layer Chromatography |
Rf = 0.51 (EtOAc/Et3N, 10:1) |
| Wiley ID |
1845202 |
![Benzoic Acid 2-[(3R,4S)-4-(4-Chlorophenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-ethyl Ester](/api/spectrum/2tntoK0GIa/structure.png?h=300&w=458 "Benzoic Acid 2-[(3R,4S)-4-(4-Chlorophenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-ethyl Ester")
