Sinapic acid 4-O-sulfate
PubChem CID: 102354829
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| Compound Synonyms | Sinapic acid 4-O-sulfate, Sinapic acid sulfate, CHEBI:229825, (E)-3-(3,5-dimethoxy-4-sulooxyphenyl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,5-dimethoxy-4-sulfooxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C11H12O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJWQVTFGBFEXMV-ONEGZZNKSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -1.86 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.045 |
| Compound Name | Sinapic acid 4-O-sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.025 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 304.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.907112 |
| Inchi | InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+ |
| Smiles | COC1=CC(=CC(=C1OS(=O)(=O)O)OC)/C=C/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients