Methyl 3-hydroxy-5-methoxy-4-sulfooxy-benzoate
PubChem CID: 71593488
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| Compound Synonyms | methyl 3-hydroxy-5-methoxy-4-sulfooxy-benzoate |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, (2-hydroxy-6-methoxy-4-methoxycarbonylphenyl) sulfate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C9H9NaO8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUASNIDXZZTXJY-UHFFFAOYSA-M |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Methyl 3-hydroxy-5-methoxy-4-sulfooxy-benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.992 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 299.992 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 300.22 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C9H10O8S.Na/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), /q, +1/p-1 |
| Smiles | COC1=CC(=CC(=C1OS(=O)(=O)[O-])O)C(=O)OC.[Na+] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients