A1MAW
Summary
| Name: | [4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba- closo-dodecaboran-1-yl}phenoxy]acetic acid |
| Formula: | C19 H22 B10 F6 O4 |
| Formal charge: | 0 |
| Formula weight: | 536.476 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H22B10F6O4/c30-16(31,32)15(38,17(33,34)35)10-1-3-11(4-2-10)18-20-19(12-5-7-13(8-6-12)39-9-14(36)37)21(18,20)23(18)25(19,21)27(19)24(19,20)22(18,20)26(18,23)28(22,24,27)29(23,25,26)27/h1-8,20-29,38H,9H2,(H,36,37) |
| InChIKey | InChI | 1.06 | LBWSZYJMANKZTD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O |
