80M
Summary
| Name: | sulfonato-thiacalix[4]arene |
| Formula: | C24 H16 O16 S8 |
| Formal charge: | 0 |
| Formula weight: | 816.894 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/C24H16O16S8/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40) |
| InChIKey | InChI | 1.06 | RUNCKYHXTXCYJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
