(2,4,6-trichlorophenyl) (E)-2-phenylethenesulfonate
Formula:C14H9O3Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2,4,6-trichlorophenyl) (E)-2-phenylethenesulfonate is a drug-like molecule.
| MolName | (2,4,6-trichlorophenyl) (E)-2-phenylethenesulfonate |
| MolecularFormula | C14H9O3Cl3S |
| Smiles | O=S(/C=C/c1ccccc1)(Oc(c(Cl)cc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C14H9Cl3O3S/c15-11-8-12(16)14(13(17)9-11)20-21(18,19)7-6-10-4-2-1-3-5-10/h1-9H |
| InChIK | MZOFHFZEKXZVQK-UHFFFAOYSA-N |
| TotalMolweight | 363.647 |
| Molweight | 363.647 |
| MonoisotopicMass | 361.933796 |
| CLogP | 4.8824 |
| CLogS | -6.028 |
| H Acceptors | 3 |
| TotalSurfaceArea | 244.36 |
| Relative PSA | 0.15788 |
| PolarSurfaceArea | 51.75 |
| Druglikeness | -3.8719 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| StereoCon |
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