1-bromo-4-[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
Formula:C9H6O2BrF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-bromo-4-[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene is a drug-like molecule.
| MolName | 1-bromo-4-[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene |
| MolecularFormula | C9H6O2BrF3S |
| Smiles | O=S(C(F)(F)F)(/C=C/c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C9H6BrF3O2S/c10-8-3-1-7(2-4-8)5-6-16(14,15)9(11,12)13/h1-6H |
| InChIK | XPIVDGQQQDMQPZ-UHFFFAOYSA-N |
| TotalMolweight | 315.109 |
| Molweight | 315.109 |
| MonoisotopicMass | 313.922395 |
| CLogP | 3.7222 |
| CLogS | -3.939 |
| H Acceptors | 2 |
| TotalSurfaceArea | 176.43 |
| Relative PSA | 0.16199 |
| PolarSurfaceArea | 42.52 |
| Druglikeness | -22.464 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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