[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
Formula:C22H15O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate is a drug-like molecule.
| MolName | [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate |
| MolecularFormula | C22H15O6ClS |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)c(cc1)ccc1OS(c(cc1)ccc1Cl)(=O)=O |
| InChI | InChI=1S/C22H15ClO6S/c23-17-5-9-19(10-6-17)30(25,26)29-18-7-3-16(4-8-18)20(24)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2 |
| InChIK | ODCOJXPXDGFICK-UHFFFAOYSA-N |
| TotalMolweight | 442.874 |
| Molweight | 442.874 |
| MonoisotopicMass | 442.027787 |
| CLogP | 4.9001 |
| CLogS | -6.061 |
| H Acceptors | 6 |
| TotalSurfaceArea | 311.29 |
| Relative PSA | 0.23007 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | 2.1992 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate | 2 - [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off