![2-[(2-Fluoro-phenylcarbamoyl)-methylsulfanyl]-benzoic acid](/api/spectrum/ROgJWsXdxi/structure.png?h=300&w=458 "2-[(2-Fluoro-phenylcarbamoyl)-methylsulfanyl]-benzoic acid")
| SpectraBase Compound ID | FmToCyR0GuI |
|---|---|
| InChI | InChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20) |
| InChIKey | XOTPQGNCZGARQA-UHFFFAOYSA-N |
| Mol Weight | 305.32 g/mol |
| Molecular Formula | C15H12FNO3S |
| Exact Mass | 305.052193 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ROgJWsXdxi |
|---|---|
| Name | 2-[(2-Fluoro-phenylcarbamoyl)-methylsulfanyl]-benzoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 305.052192584 u |
| Formula | C15H12FNO3S |
| InChI | InChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20) |
| InChIKey | XOTPQGNCZGARQA-UHFFFAOYSA-N |
| Molecular Weight | 305.323 g/mol |
| SMILES | C1(C(=O)O)=C(SCC(NC2=CC=CC=C2F)=O)C=CC=C1 |