3-[(3,4,5-triiodophenyl)sulfonylamino]benzenesulfonic acid
Formula:C12H8NO5I3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(3,4,5-triiodophenyl)sulfonylamino]benzenesulfonic acid is not a drug-like molecule.
| MolName | 3-[(3,4,5-triiodophenyl)sulfonylamino]benzenesulfonic acid |
| MolecularFormula | C12H8NO5I3S2 |
| Smiles | OS(c1cccc(NS(c(cc2I)cc(I)c2I)(=O)=O)c1)(=O)=O |
| InChI | InChI=1S/C12H8I3NO5S2/c13-10-5-9(6-11(14)12(10)15)22(17,18)16-7-2-1-3-8(4-7)23(19,20)21/h1-6,16H,(H,19,20,21) |
| InChIK | ZOAGVJAJJCOEID-UHFFFAOYSA-N |
| TotalMolweight | 691.03 |
| Molweight | 691.03 |
| MonoisotopicMass | 690.697808 |
| CLogP | 1.0407 |
| CLogS | -4.603 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 286.83 |
| Relative PSA | 0.28491 |
| PolarSurfaceArea | 117.3 |
| Druglikeness | -4.3712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(3,4,5-triiodophenyl)sulfonylamino]benzenesulfonic acid | 2 - 3-[(3,4,5-triiodophenyl)sulfonylamino]benzenesulfonic acid
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