Methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
PubChem CID: 71593489
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C9H10O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLFYNJOGDVBBMN-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.392 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.239 |
| Compound Name | Methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.01 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 278.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7526926666666665 |
| Inchi | InChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14) |
| Smiles | COC1=CC(=CC(=C1OS(=O)(=O)O)O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients