3-chloro-4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride
Formula:C14H8NO4Cl2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-chloro-4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 3-chloro-4-[(E)-2-(2-chloro-4-nitrophenyl)ethenyl]benzenesulfonyl fluoride |
| MolecularFormula | C14H8NO4Cl2FS |
| Smiles | [O-][N+](c1cc(Cl)c(/C=C/c(ccc(S(F)(=O)=O)c2)c2Cl)cc1)=O |
| InChI | InChI=1S/C14H8Cl2FNO4S/c15-13-7-11(18(19)20)5-3-9(13)1-2-10-4-6-12(8-14(10)16)23(17,21)22/h1-8H |
| InChIK | RHLJDUVYNMTAGH-UHFFFAOYSA-N |
| TotalMolweight | 376.191 |
| Molweight | 376.191 |
| MonoisotopicMass | 374.953511 |
| CLogP | 4.2347 |
| CLogS | -4.099 |
| H Acceptors | 5 |
| TotalSurfaceArea | 248.96 |
| Relative PSA | 0.23699 |
| PolarSurfaceArea | 88.34 |
| Druglikeness | -12.03 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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