4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonyl chloride
Formula:C15H11O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonyl chloride is a drug-like molecule.
| MolName | 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonyl chloride |
| MolecularFormula | C15H11O3ClS |
| Smiles | O=C(/C=C/c(cc1)ccc1S(Cl)(=O)=O)c1ccccc1 |
| InChI | InChI=1S/C15H11ClO3S/c16-20(18,19)14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H |
| InChIK | QJOPDPKVYXDCAE-UHFFFAOYSA-N |
| TotalMolweight | 306.768 |
| Molweight | 306.768 |
| MonoisotopicMass | 306.011742 |
| CLogP | 2.2547 |
| CLogS | -5.584 |
| H Acceptors | 3 |
| TotalSurfaceArea | 221.27 |
| Relative PSA | 0.1881 |
| PolarSurfaceArea | 59.59 |
| Druglikeness | -16.19 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on N,O,P,S,Se,I |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| StereoCon |
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