2-chloro-6-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
Formula:C16H10NO4Cl2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-6-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 2-chloro-6-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride |
| MolecularFormula | C16H10NO4Cl2FS |
| Smiles | [O-][N+](c1cc(Cl)c(/C=C/C=C/c(cccc2Cl)c2S(F)(=O)=O)cc1)=O |
| InChI | InChI=1S/C16H10Cl2FNO4S/c17-14-7-3-6-12(16(14)25(19,23)24)5-2-1-4-11-8-9-13(20(21)22)10-15(11)18/h1-10H |
| InChIK | BTEAJEILQDFYHW-UHFFFAOYSA-N |
| TotalMolweight | 402.228 |
| Molweight | 402.228 |
| MonoisotopicMass | 400.969161 |
| CLogP | 4.8913 |
| CLogS | -4.411 |
| H Acceptors | 5 |
| TotalSurfaceArea | 275.46 |
| Relative PSA | 0.21419 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -11.338 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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1 - 2-chloro-6-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride | 2 - 2-chloro-6-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
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