| SpectraBase Compound ID | BU4b84e02bQ |
|---|---|
| InChI | InChI=1S/C29H21F21O2S/c1-15(53-18-5-3-2-4-6-18)13-19(51)52-14-17-9-7-16(8-10-17)11-12-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)29(48,49)50/h2-10,15H,11-14H2,1H3 |
| InChIKey | LCPXGKFXCDGJQP-UHFFFAOYSA-N |
| Mol Weight | 832.51 g/mol |
| Molecular Formula | C29H21F21O2S |
| Exact Mass | 832.092693 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Skct32HR4l |
|---|---|
| Name | 4-(2-Perfluorodecyl)ethylbenzyl 3-methyl-3-phenylthiopropanate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 832.092692511 u |
| Formula | C29H21F21O2S |
| InChI | InChI=1S/C29H21F21O2S/c1-15(53-18-5-3-2-4-6-18)13-19(51)52-14-17-9-7-16(8-10-17)11-12-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)29(48,49)50/h2-10,15H,11-14H2,1H3 |
| InChIKey | LCPXGKFXCDGJQP-UHFFFAOYSA-N |
| Molecular Weight | 832.511 g/mol |
| SMILES | C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(CCC=1C=CC(=CC1)COC(CC(SC1=CC=CC=C1)C)=O)(F)F)(F)F)(F)F)(F)F)(F)F |