| SpectraBase Compound ID | DDzfRpsMMB5 |
|---|---|
| InChI | InChI=1S/C12H16INO4S/c1-9-3-5-10(6-4-9)19(16,17)14-11(7-8-13)12(15)18-2/h3-6,11,14H,7-8H2,1-2H3 |
| InChIKey | KUOISLGQNLELPA-UHFFFAOYSA-N |
| Mol Weight | 397.23 g/mol |
| Molecular Formula | C12H16INO4S |
| Exact Mass | 396.984474 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EsF7NgJT30P |
|---|---|
| Name | 4-Iodo-2-(toluene-4-sulfonylamino)butyric acid, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.984474169 u |
| Formula | C12H16INO4S |
| InChI | InChI=1S/C12H16INO4S/c1-9-3-5-10(6-4-9)19(16,17)14-11(7-8-13)12(15)18-2/h3-6,11,14H,7-8H2,1-2H3 |
| InChIKey | KUOISLGQNLELPA-UHFFFAOYSA-N |
| Molecular Weight | 397.227 g/mol |
| SMILES | CC1=CC=C(S(=O)(NC(C(=O)OC)CCI)=O)C=C1 |