HC1
Summary
| Name: | 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER |
| Formula: | C5 H4 Fe2 O7 S2 |
| Formal charge: | null |
| Formula weight: | 351.901 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [1-$l^{3}-oxidanyl-1,5,5-tris(oxidaniumylidynemethyl)-6-oxidanylidene-3$l^{4}-oxa-2$l^{3},4$l^{3}-dithia-1$l^{6},5$l^{5}-diferratricyclo[2.2.0.0^{2,5}]hexan-1-yl]methylidyneoxidanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/5CO.2Fe.H2OS2.H2O/c5*1-2;;;2-1-3;/h;;;;;;;1H2;1H2/q;4*+1;;;; |
| InChIKey | InChI | 1.06 | JQKHHQAMNKYUNU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O=C1[Fe](S[OH2]S[Fe]1(C#[O+])C#[O+])(C#[O+])C#[O+] |
| SMILES | CACTVS | 3.385 | O.O=C1[Fe](S[OH2]S[Fe]1(C#[O+])C#[O+])(C#[O+])C#[O+] |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C(#[O+])[Fe]12(C(=O)[Fe]3([S]1[OH2][S]23)(C#[O+])(C#[O+])[OH2])C#[O+] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C(#[O+])[Fe]12(C(=O)[Fe]3([S]1[OH2][S]23)(C#[O+])(C#[O+])[OH2])C#[O+] |
