6-Gingesulfonic acid
PubChem CID: 126890
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| Compound Synonyms | 6-Gingesulfonic acid, 145937-21-9, 1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid, DTXSID00932731, Benzenepentanesulfonic acid, 4-hydroxy-3-methoxy-gamma-oxo-alpha-pentyl-, 6-Gingesulfonate, 6-Gingesulphonate, 6-Gingesulphonic acid, CHEBI:175607, DTXCID601361413, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonate, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonate, 1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulonic acid, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCS=O)=O)O))CC=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Description | Isolated from the rhizome of Zingiber officinale (ginger). 6-Gingesulfonic acid is found in herbs and spices and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O6S |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGTSZVWDFDIWIG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.43 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.551 |
| Synonyms | 6-Gingesulfonate, 6-Gingesulphonate, 6-Gingesulphonic acid, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonate, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonate, 1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonic acid, 6-Gingesulfonic acid, 6-ginge-sulfonic acid, 6-gingesulfonic acid, gingesulphonic acid, 6- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CS(=O)(=O)O, cO, cOC |
| Compound Name | 6-Gingesulfonic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.145 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2035272 |
| Inchi | InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22) |
| Smiles | CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all