5-chloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
Formula:C16H11NO4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-chloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 5-chloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride |
| MolecularFormula | C16H11NO4ClFS |
| Smiles | [O-][N+](c1cccc(/C=C/C=C/c(ccc(Cl)c2)c2S(F)(=O)=O)c1)=O |
| InChI | InChI=1S/C16H11ClFNO4S/c17-14-9-8-13(16(11-14)24(18,22)23)6-2-1-4-12-5-3-7-15(10-12)19(20)21/h1-11H |
| InChIK | BMWXPOAMCJUDPI-UHFFFAOYSA-N |
| TotalMolweight | 367.783 |
| Molweight | 367.783 |
| MonoisotopicMass | 367.008134 |
| CLogP | 4.2853 |
| CLogS | -3.675 |
| H Acceptors | 5 |
| TotalSurfaceArea | 260.04 |
| Relative PSA | 0.22689 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -9.9094 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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