[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzenesulfonate
Formula:C21H15O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzenesulfonate is a drug-like molecule.
| MolName | [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzenesulfonate |
| MolecularFormula | C21H15O4BrS |
| Smiles | O=C(/C=C/c(cc1)ccc1OS(c(cc1)ccc1Br)(=O)=O)c1ccccc1 |
| InChI | InChI=1S/C21H15BrO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H |
| InChIK | KISDMIYGCXSOEN-UHFFFAOYSA-N |
| TotalMolweight | 443.316 |
| Molweight | 443.316 |
| MonoisotopicMass | 441.987441 |
| CLogP | 4.9079 |
| CLogS | -5.448 |
| H Acceptors | 4 |
| TotalSurfaceArea | 294.24 |
| Relative PSA | 0.17544 |
| PolarSurfaceArea | 68.82 |
| Druglikeness | -1.16 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| StereoCon |
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1 - [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzenesulfonate | 2 - [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzenesulfonate
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