4,4'-Dihydroxybenzyl sulfone
PubChem CID: 53952360
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| Compound Synonyms | 4,4'-dihydroxybenzyl sulfone, 4,4'-(sulfonyldimethanediyl)diphenol, CHEBI:65786, 4-((4-hydroxyphenyl)methylsulfonylmethyl)phenol, 4-[(4-hydroxyphenyl)methylsulfonylmethyl]phenol, SCHEMBL2717291, Q27134275 |
|---|---|
| Topological Polar Surface Area | 83.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(4-hydroxyphenyl)methylsulfonylmethyl]phenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C14H14O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFHSUEXVHAPNCF-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4,4'-Dihydroxybenzyl sulfone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.061 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 278.061 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.953408221052631 |
| Inchi | InChI=1S/C14H14O4S/c15-13-5-1-11(2-6-13)9-19(17,18)10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2 |
| Smiles | C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients