(7-Oxofuro[3,2-g]chromen-9-yl) 4-methylbenzenesulfonate
PubChem CID: 162851400
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| Topological Polar Surface Area | 91.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-oxofuro[3,2-g]chromen-9-yl) 4-methylbenzenesulfonate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H12O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXXCLORZQZPWEH-UHFFFAOYSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -5.475 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.763 |
| Compound Name | (7-Oxofuro[3,2-g]chromen-9-yl) 4-methylbenzenesulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.035 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7305010000000003 |
| Inchi | InChI=1S/C18H12O6S/c1-11-2-5-14(6-3-11)25(20,21)24-18-16-13(8-9-22-16)10-12-4-7-15(19)23-17(12)18/h2-10H,1H3 |
| Smiles | CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients