025
概要
| 表記: | 3-(trifluoromethyl)benzenesulfonic acid |
| 組成式: | C7 H5 F3 O3 S |
| 電荷: | 0 |
| 化学式量: | 226.173 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-(trifluoromethyl)benzenesulfonic acid |
| OpenEye OEToolkits | 1.7.0 | 3-(trifluoromethyl)benzenesulfonic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)S(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)c1cccc(c1)C(F)(F)F |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)c1cccc(c1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)S(=O)(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)S(=O)(=O)O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C7H5F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H,11,12,13) |
| InChIKey | InChI | 1.03 | LVMOKIQHDKDNBI-UHFFFAOYSA-N |
