1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
PubChem CID: 101232217
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H22O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMDXRLLSWYZMEN-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.262 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.689 |
| Compound Name | 1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.104 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.128495657142859 |
| Inchi | InChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27) |
| Smiles | C1=CC(=C(C=C1CCC(CC(=O)CCC2=CC(=C(C=C2)O)O)S(=O)(=O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients