OWK
Summary
| Name: | Metala-Carborane di-ethyl-sulfonamide |
| Formula: | C8 H32 B18 Co N2 O4 S2 |
| Formal charge: | null |
| Formula weight: | 538.012 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/2C4H16B9NO2S.Co/c14-17(15,16)2-1-4-3-5-7-6(4)10(4)9(3,4)8(5)11(5,7)12(6,7,10)13(8,9,10)11;14-17(15,16)2-1-3-4-6-7-5(3)8-9(3,4)10(4,6)12(6,7)11(5,7,8)13(8,9,10)12;/h3,5-13H,1-2H2,(H2,14,15,16);4-13H,1-2H2,(H2,14,15,16);/t2*3-;/m01./s1 |
| InChIKey | InChI | 1.06 | LUQTZBQHIHAVBZ-QRXHYXOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)CC[C@@]12[BH]34[BH]56[BH]78[BH]59%10[BH]36%11[BH]4%12[BH]1%13%14[BH]9%11%12[BH]7%10%13[CH]28%14[Co][C]%15%16%17(CC[S](N)(=O)=O)[C@H]%18[BH]%19%20[BH]%21%22[BH]%15%23[BH]%21%24%25[BH]%19%22%26[BH]%20%27[BH]%16%18%28[BH]%24%26%27[BH]%17%23%25%28 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)CC[C]12[BH]34[BH]56[BH]78[BH]59%10[BH]36%11[BH]4%12[BH]1%13%14[BH]9%11%12[BH]7%10%13[CH]28%14[Co][C]%15%16%17(CC[S](N)(=O)=O)[CH]%18[BH]%19%20[BH]%21%22[BH]%15%23[BH]%21%24%25[BH]%19%22%26[BH]%20%27[BH]%16%18%28[BH]%24%26%27[BH]%17%23%25%28 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [BH]123[BH]456[BH]178[BH]291[BH]727[BH]844[BH]558[BH]633[CH]96C353([BH]482[Co]17361234[BH]567[BH]118[BH]559[BH]66[BH]55%10[BH]911[BH]282[BH]151[BH]%1065[CH]312C457CCS(=O)(=O)N)CCS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | [BH]123[BH]456[BH]178[BH]291[BH]727[BH]844[BH]558[BH]633[CH]96C353([BH]482[Co]17361234[BH]567[BH]118[BH]559[BH]66[BH]55%10[BH]911[BH]282[BH]151[BH]%1065[CH]312C457CCS(=O)(=O)N)CCS(=O)(=O)N |
