Q63395989
CNP0266253.0 · C10H14O6S · View on COCONUT ↗
Identifiers
| Name | Q63395989 |
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| IUPAC Name | 5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene-1,2,3-triol |
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| COCONUT ID | CNP0266253.0 |
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| InChIKey | XUKVXIFSYPSVIJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H14O6S/c1-16-4-6-3-8(11)10(13)9(12)7(6)5-17(2,14)15/h3,11-13H,4-5H2,1-2H3 |
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| SMILES | COCC1=CC(O)=C(O)C(O)=C1CS(C)(=O)=O |
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Properties
| Molecular Formula | C10H14O6S |
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| Molecular Weight | 262.28 |
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| Exact Mass | 262.05111 |
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| Log P (ALogP) | 0.49 |
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| TPSA | 104.06 |
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| H-Bond Donors / Acceptors | 3 / 6 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.68 |
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| NP-likeness | 0.53 |
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Classification
| NP Pathway | |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Phenols |
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| Chemical Subclass | Benzenetriols and derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
