8-(4-Hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
PubChem CID: 22298189
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H22O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJMGVBJYAHWWPU-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.012 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.401 |
| Compound Name | 8-(4-Hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.114 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4980105818181815 |
| Inchi | InChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20) |
| Smiles | CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients