3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid
PubChem CID: 49844179
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| Compound Synonyms | 1258842-21-5, 3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid, Dihydroisoferulic Acid 3-O-Sulfate, 3-(4-methoxy-3-sulfooxyphenyl)propanoic acid, 3-(4-Methoxy-3-(sulfooxy)phenyl)propanoic acid, starbld0015220, Dihydro isoferulate 3-O-sulfate, DTXSID70678634, CHEBI:176468, 3-(4-methoxy-3-sulooxyphenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methoxy-3-sulfooxyphenyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C10H12O7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZIYZVFIROFZCV-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.198 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.032 |
| Compound Name | 3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.03 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 276.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5862158666666666 |
| Inchi | InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) |
| Smiles | COC1=C(C=C(C=C1)CCC(=O)O)OS(=O)(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients