5-[(E)-3-oxo-3-phenylprop-1-enyl]thiophene-2-sulfonyl chloride
Formula:C13H9O3ClS2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
5-[(E)-3-oxo-3-phenylprop-1-enyl]thiophene-2-sulfonyl chloride is a drug-like molecule.
| MolName | 5-[(E)-3-oxo-3-phenylprop-1-enyl]thiophene-2-sulfonyl chloride |
| MolecularFormula | C13H9O3ClS2 |
| Smiles | O=C(/C=C/c(s1)ccc1S(Cl)(=O)=O)c1ccccc1 |
| InChI | InChI=1S/C13H9ClO3S2/c14-19(16,17)13-9-7-11(18-13)6-8-12(15)10-4-2-1-3-5-10/h1-9H |
| InChIK | WMGRSYDWDSOZQG-UHFFFAOYSA-N |
| TotalMolweight | 312.796 |
| Molweight | 312.796 |
| MonoisotopicMass | 311.968162 |
| CLogP | 2.326 |
| CLogS | -5.611 |
| H Acceptors | 3 |
| TotalSurfaceArea | 217.21 |
| Relative PSA | 0.28535 |
| PolarSurfaceArea | 87.83 |
| Druglikeness | -12.681 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on N,O,P,S,Se,I |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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