4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride
Formula:C14H10NO4FS
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride |
| MolecularFormula | C14H10NO4FS |
| Smiles | [O-][N+](c1cccc(/C=C/c(cc2)ccc2S(F)(=O)=O)c1)=O |
| InChI | InChI=1S/C14H10FNO4S/c15-21(19,20)14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)16(17)18/h1-10H |
| InChIK | XSQBFZPBRJHBIV-UHFFFAOYSA-N |
| TotalMolweight | 307.3 |
| Molweight | 307.3 |
| MonoisotopicMass | 307.031457 |
| CLogP | 3.0227 |
| CLogS | -2.627 |
| H Acceptors | 5 |
| TotalSurfaceArea | 218.12 |
| Relative PSA | 0.27049 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -10.061 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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