(E)-3-(4-chlorosulfonylphenyl)prop-2-enoic acid
Formula:C9H7O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorosulfonylphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(4-chlorosulfonylphenyl)prop-2-enoic acid |
| MolecularFormula | C9H7O4ClS |
| Smiles | OC(/C=C/c(cc1)ccc1S(Cl)(=O)=O)=O |
| InChI | InChI=1S/C9H7ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12) |
| InChIK | ZGGPGWYMMZNPOY-UHFFFAOYSA-N |
| TotalMolweight | 246.67 |
| Molweight | 246.67 |
| MonoisotopicMass | 245.975357 |
| CLogP | 0.4248 |
| CLogS | -3.743 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 167.86 |
| Relative PSA | 0.32599 |
| PolarSurfaceArea | 79.82 |
| Druglikeness | -16.34 |
| 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 | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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