2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
Formula:C14H12O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid |
| MolecularFormula | C14H12O6S2 |
| Smiles | OS(c1c(/C=C/c(cccc2)c2S(O)(=O)=O)cccc1)(=O)=O |
| InChI | InChI=1S/C14H12O6S2/c15-21(16,17)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)22(18,19)20/h1-10H,(H,15,16,17)(H,18,19,20) |
| InChIK | NSMMFSKPGXCMOE-UHFFFAOYSA-N |
| TotalMolweight | 340.375 |
| Molweight | 340.375 |
| MonoisotopicMass | 340.00753 |
| CLogP | -0.592 |
| CLogS | -0.964 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 229.38 |
| Relative PSA | 0.36341 |
| PolarSurfaceArea | 125.5 |
| Druglikeness | -1.8352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 12 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid | 2 - 2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
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