(4-benzoylphenyl)methanesulfonic acid
Formula:C14H12O4S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
(4-benzoylphenyl)methanesulfonic acid is a drug-like molecule.
| MolName | (4-benzoylphenyl)methanesulfonic acid |
| MolecularFormula | C14H12O4S |
| Smiles | OS(Cc(cc1)ccc1C(c1ccccc1)=O)(=O)=O |
| InChI | InChI=1S/C14H12O4S/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18/h1-9H,10H2,(H,16,17,18) |
| InChIK | BXULOTXWHJFUOW-UHFFFAOYSA-N |
| TotalMolweight | 276.311 |
| Molweight | 276.311 |
| MonoisotopicMass | 276.04563 |
| CLogP | 0.7941 |
| CLogS | -3.657 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 199.46 |
| Relative PSA | 0.27434 |
| PolarSurfaceArea | 79.82 |
| Druglikeness | -9.1783 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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