W23
概要
| 表記: | 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol |
| 組成式: | C10 H10 F3 N O3 S |
| 電荷: | 0 |
| 化学式量: | 281.252 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 | 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-ol |
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)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2 |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F |
| SMILES | CACTVS | 3.370 | Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2 |
| InChIKey | InChI | 1.03 | HADUTEDIBIZUBV-UHFFFAOYSA-N |
