2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether
PubChem CID: 14261266
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Q63395989, 2-methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C10H14O6S |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUKVXIFSYPSVIJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.352 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.859 |
| Compound Name | 2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.051 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 262.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2617310705882352 |
| 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 |
| Smiles | COCC1=CC(=C(C(=C1CS(=O)(=O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prosopis Juliflora (Plant) Rel Props:Source_db:cmaup_ingredients