4KU
Summary
| Name: | 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} |
| Formula: | C16 H20 N2 O6 S4 |
| Formal charge: | 0 |
| Formula weight: | 464.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} |
| OpenEye OEToolkits | 1.9.2 | 5-(sulfanylmethylamino)-2-[2-[4-(sulfanylmethylamino)-2-sulfo-phenyl]ethyl]benzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24) |
| InChIKey | InChI | 1.03 | LJEHNCSYWIAXRX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS |
