Mesylmethyl(benzyl)sulfone
PubChem CID: 12424886
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| Compound Synonyms | mesylmethyl(benzyl)sulfone, methylsulfonylmethylsulfonylmethylbenzene, 56620-03-2, CHEBI:87692, DB-290357, {[(methanesulfonyl)methanesulfonyl]methyl}benzene, [[[(Methylsulfonyl)methyl ]sulfonyl ]methyl ]benzene, Q27159834 |
|---|---|
| Topological Polar Surface Area | 85.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methylsulfonylmethylsulfonylmethylbenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C9H12O4S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMEITWSIAATQMM-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Mesylmethyl(benzyl)sulfone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.018 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 248.018 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.770715 |
| Inchi | InChI=1S/C9H12O4S2/c1-14(10,11)8-15(12,13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
| Smiles | CS(=O)(=O)CS(=O)(=O)CC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients