6VB
Summary
| Name: | Bromo-trisulfonatocalix[4]arene |
| Formula: | C28 H23 Br O13 S3 |
| Formal charge: | 0 |
| Formula weight: | 743.573 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 | 1.03 | InChI=1S/C28H23BrO13S3/c29-21-5-13-1-15-7-22(43(34,35)36)9-17(26(15)31)3-19-11-24(45(40,41)42)12-20(28(19)33)4-18-10-23(44(37,38)39)8-16(27(18)32)2-14(6-21)25(13)30/h5-12,30-33H,1-4H2,(H,34,35,36)(H,37,38,39)(H,40,41,42) |
| InChIKey | InChI | 1.03 | FQYOUPZRBADJMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)S(=O)(=O)O |
