[(2S,6S)-2,6-dimethylnonyl] hydrogen sulfate
PubChem CID: 163046671
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| Topological Polar Surface Area | 72.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,6S)-2,6-dimethylnonyl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C11H24O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCPKVEYWUZRDBY-QWRGUYRKSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.431 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.605 |
| Compound Name | [(2S,6S)-2,6-dimethylnonyl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.14 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2110312 |
| Inchi | InChI=1S/C11H24O4S/c1-4-6-10(2)7-5-8-11(3)9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t10-,11-/m0/s1 |
| Smiles | CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients