Sulfurous acid, nonyl 2-propyl ester
PubChem CID: 6420392
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| Compound Synonyms | Sulfurous acid, nonyl 2-propyl ester, VNJPNCNTXDKLLQ-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonyl propan-2-yl sulfite |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C12H26O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNJPNCNTXDKLLQ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.734 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.015 |
| Compound Name | Sulfurous acid, nonyl 2-propyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.16 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7850048000000003 |
| Inchi | InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-11-14-16(13)15-12(2)3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCCOS(=O)OC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients