[(1E,4Z,7Z)-3,6-bis(benzenesulfonyl)cycloocta-1,4,7-trien-1-yl] benzenesulfonate
Formula:C26H22O7S3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(1E,4Z,7Z)-3,6-bis(benzenesulfonyl)cycloocta-1,4,7-trien-1-yl] benzenesulfonate is not a drug-like molecule.
| MolName | [(1E,4Z,7Z)-3,6-bis(benzenesulfonyl)cycloocta-1,4,7-trien-1-yl] benzenesulfonate |
| MolecularFormula | C26H22O7S3 |
| Smiles | O=S(C(/C=C1)/C=C\C(\OS(c2ccccc2)(=O)=O)=C/C1S(c1ccccc1)(=O)=O)(c1ccccc1)=O |
| InChI | InChI=1S/C26H22O7S3/c27-34(28,22-10-4-1-5-11-22)24-17-16-21(33-36(31,32)25-14-8-3-9-15-25)20-26(19-18-24)35(29,30)23-12-6-2-7-13-23/h1-20,24,26H |
| InChIK | YOMKDHVSLJPRKO-UHFFFAOYSA-N |
| TotalMolweight | 542.652 |
| Molweight | 542.652 |
| MonoisotopicMass | 542.052765 |
| CLogP | 4.2045 |
| CLogS | -4.951 |
| H Acceptors | 7 |
| TotalSurfaceArea | 377.73 |
| Relative PSA | 0.25346 |
| PolarSurfaceArea | 136.79 |
| Druglikeness | -8.498 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 9 |
| StereoCon | unknown chirality |
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1 - [(1E,4Z,7Z)-3,6-bis(benzenesulfonyl)cycloocta-1,4,7-trien-1-yl] benzenesulfonate | 2 - [(1E,4Z,7Z)-3,6-bis(benzenesulfonyl)cycloocta-1,4,7-trien-1-yl] benzenesulfonate
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