[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate
Formula:C21H14O4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate is a drug-like molecule.
| MolName | [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate |
| MolecularFormula | C21H14O4ClFS |
| Smiles | O=C(/C=C/c1cccc(Cl)c1)c(cc1)ccc1OS(c(cc1)ccc1F)(=O)=O |
| InChI | InChI=1S/C21H14ClFO4S/c22-17-3-1-2-15(14-17)4-13-21(24)16-5-9-19(10-6-16)27-28(25,26)20-11-7-18(23)8-12-20/h1-14H |
| InChIK | YJYNEOWRYSAIGL-UHFFFAOYSA-N |
| TotalMolweight | 416.855 |
| Molweight | 416.855 |
| MonoisotopicMass | 416.028535 |
| CLogP | 4.8895 |
| CLogS | -5.664 |
| H Acceptors | 4 |
| TotalSurfaceArea | 297.38 |
| Relative PSA | 0.17358 |
| PolarSurfaceArea | 68.82 |
| Druglikeness | -1.3683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate | 2 - [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate
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