4-[(E)-2-(3-cyanophenyl)ethenyl]benzenesulfonyl fluoride
Formula:C15H10NO2FS
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(3-cyanophenyl)ethenyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[(E)-2-(3-cyanophenyl)ethenyl]benzenesulfonyl fluoride |
| MolecularFormula | C15H10NO2FS |
| Smiles | N#Cc1cccc(/C=C/c(cc2)ccc2S(F)(=O)=O)c1 |
| InChI | InChI=1S/C15H10FNO2S/c16-20(18,19)15-8-6-12(7-9-15)4-5-13-2-1-3-14(10-13)11-17/h1-10H |
| InChIK | HDNUETGJTKRTGV-UHFFFAOYSA-N |
| TotalMolweight | 287.313 |
| Molweight | 287.313 |
| MonoisotopicMass | 287.041627 |
| CLogP | 3.7799 |
| CLogS | -2.94 |
| H Acceptors | 3 |
| TotalSurfaceArea | 216.16 |
| Relative PSA | 0.19495 |
| PolarSurfaceArea | 66.31 |
| Druglikeness | -9.2045 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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