種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C |
InChI | InChI | 1.03 | InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1 |
InChIKey | InChI | 1.03 | GYCDWYUIZVRBIM-MVIFTORASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F |
SMILES | CACTVS | 3.385 | CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)/C=C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C=C |