| SpectraBase Spectrum ID |
FGGvKIK6XMS |
| Name |
(1S,2R)-4-phenyl-1-(thiophen-2-yl)-2-(trifluoromethyl)but-3-yne-1,2-diol |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.043185255 u |
| Formula |
C15H11F3O2S |
| InChI |
InChI=1S/C15H11F3O2S/c16-15(17,18)14(20,13(19)12-7-4-10-21-12)9-8-11-5-2-1-3-6-11/h1-7,10,13,19-20H/t13-,14-/m1/s1 |
| InChIKey |
AEKHUVZRQAHIQR-ZIAGYGMSSA-N |
| Instrument Name |
Agilent 7890A-5975 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.201501044 |
| Molecular Weight |
312.306 g/mol |
| Optical Rotation |
[a]D(rt) = -104.4 (c = 1.0, CH2Cl2) |
| Quality |
331 |
| Reported Formula |
C15H11O2F3S |
| SMILES |
O[C@@]([C@@](C#CC1=CC=CC=C1)(O)C(F)(F)F)(C1=CC=CS1)[H] |
| SPLASH |
splash10-052g-3790000000-e3ba55309976badcb0ec |
| Sample Comments |
98% ee |
| Source of Spectrum |
QE-21-SM15-7 (DOI: 10.1002/chem.201501044) |
| Wiley ID |
1906620 |
