IUPAC name
2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate
SMILES
CCOC1C(C)(C)c2cc(ccc2O1)OS(=O)(=O)C
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
ethofumesate
IUPAC name
2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate
SMILES
CCOC1C(C)(C)c2cc(ccc2O1)OS(=O)(=O)C
INCHI
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
FORMULA
C13H18O5S
Common name
ethofumesate
IUPAC name
2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate
Molecular weight
286.344
clogP
1.782
clogS
-3.348
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
61.83
Number of Rings
2
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF01505 | methanesulfonic acid |
|
CS(=O)(=O)O | 0.0038 |
| FDBF05710 | 3,3-dimethyl-2H-1-benzofuran-5-ol |
|
Oc1cc2c(cc1)OCC2(C)C | 0.0007 |
| FDBF06090 | (2R)-3,3-dimethyl-2H-1-benzofuran-2-ol |
|
O[C@@H]1Oc2c(C1(C)C)cccc2 | 0.0003 |
| FDBF06092 | (2R)-2-ethoxy-3,3-dimethyl-2H-1-benzofuran |
|
O(CC)[C@@H]1Oc2c(C1(C)C)cccc2 | 0.0003 |
| FDBF06093 | (2R)-3,3-dimethyl-2H-1-benzofuran-2,5-diol |
|
O[C@@H]1Oc2c(C1(C)C)cc(O)cc2 | 0.0003 |
| FDBF06094 | (2R)-2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-ol |
|
O(CC)[C@@H]1Oc2c(C1(C)C)cc(O)cc2 | 0.0003 |
8 ,
1
