Sulfurous acid, 2-propyl tridecyl ester
PubChem CID: 6420355
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| Compound Synonyms | Sulfurous acid, 2-propyl tridecyl ester, OOONNLUBRNIRBT-UHFFFAOYSA-N, sulfurous acid-2-propyl tridecyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCCCCCCCOS=O)OCC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl tridecyl sulfite |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H34O3S |
| Inchi Key | OOONNLUBRNIRBT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 2-propyl tridecyl ester sulfurous acid |
| Esol Class | Moderately soluble |
| Functional Groups | COS(=O)OC |
| Compound Name | Sulfurous acid, 2-propyl tridecyl ester |
| Exact Mass | 306.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.223 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(17)19-16(2)3/h16H,4-15H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCOS(=O)OC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748