4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride
Formula:C14H9NO4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride |
| MolecularFormula | C14H9NO4ClFS |
| Smiles | [O-][N+](c1cc(Cl)c(/C=C/c(cc2)ccc2S(F)(=O)=O)cc1)=O |
| InChI | InChI=1S/C14H9ClFNO4S/c15-14-9-12(17(18)19)6-5-11(14)4-1-10-2-7-13(8-3-10)22(16,20)21/h1-9H |
| InChIK | BOKIWLKCVPOYMN-UHFFFAOYSA-N |
| TotalMolweight | 341.745 |
| Molweight | 341.745 |
| MonoisotopicMass | 340.992484 |
| CLogP | 3.6287 |
| CLogS | -3.363 |
| H Acceptors | 5 |
| TotalSurfaceArea | 233.54 |
| Relative PSA | 0.25263 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -11.07 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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