2-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
Formula:C16H11NO4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is a drug-like molecule.
| MolName | 2-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride |
| MolecularFormula | C16H11NO4ClFS |
| Smiles | [O-][N+](c1cc(Cl)c(/C=C/C=C/c(cccc2)c2S(F)(=O)=O)cc1)=O |
| InChI | InChI=1S/C16H11ClFNO4S/c17-15-11-14(19(20)21)10-9-12(15)5-1-2-6-13-7-3-4-8-16(13)24(18,22)23/h1-11H |
| InChIK | KVKMBMQTXVLYMD-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 | -10.979 |
| 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 |
Click to Load Molecule:
1 - 2-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride | 2 - 2-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off