(E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
PubChem CID: 6070438
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| Compound Synonyms | Zosteric acid, (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid, p-sulfoxycinnamic acid, p-Coumaric acid 4-O-sulfate, 151481-49-1, NSC670825, 376374-66-2, p-CoumaricAcid-d44-O-Sulfate, 4-(Sulfooxy)benzeneacrylic acid, p-coumaric acid sulfate, 4-Hydroxycinnamate sulfate, p-(sulfooxy)-cinnamic acid, 4-(sulfooxy)-cinnamic acid, p-(sulphooxy)-cinnamic acid, p-(sulfo-oxy) cinnamic acid, CHEMBL575429, CHEBI:144380, OYDCCWNLILCHDJ-ZZXKWVIFSA-N, DTXSID701035287, tras-4-Hydroxycinnamic acid sulfate, (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid, 2-Propenoic acid, 3-[4-(sulfooxy)phenyl]-, (2E)- |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C9H8O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYDCCWNLILCHDJ-ZZXKWVIFSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.8 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.192 |
| Compound Name | (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.004 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.004 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 244.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4764887999999994 |
| Inchi | InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O)OS(=O)(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zostera Marina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all