Common name
2-methylsulfonylbenzaldehyde
IUPAC name
2-methylsulfonylbenzaldehyde
SMILES
CS(=O)(=O)c1c(cccc1)C=O
Common name
2-methylsulfonylbenzaldehyde
IUPAC name
2-methylsulfonylbenzaldehyde
SMILES
CS(=O)(=O)c1c(cccc1)C=O
INCHI
InChI=1S/C8H8O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-6H,1H3
FORMULA
C8H8O3S
Common name
2-methylsulfonylbenzaldehyde
IUPAC name
2-methylsulfonylbenzaldehyde
Molecular weight
184.212
clogP
1.273
clogS
-2.053
Frequency
0.0007
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
51.21
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02511 | isoxaflutole |
|
Herbicide | Herbicide |
| FDBD02662 | pyrasulfotole |
|
Herbicide | Herbicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nga_ligand_3_219.mol2 | 4nga | 0.673469 | -6.34 | Cc1ccccc1S(=O)(=O)C(C)C | 13 |
| 3i28_ligand_2_0.mol2 | 3i28 | 0.666667 | -6.98 | c1(ccc(cc1)C)S(=O)(=O)C | 11 |
| 3m8q_ligand_2_20.mol2 | 3m8q | 0.666667 | -6.89 | Cc1ccc(S(=O)(=O)C)cc1 | 11 |
| 2ccu_ligand_2_0.mol2 | 2ccu | 0.666667 | -5.71 | c1(ccc(cc1)C)S(=O)(=O)C | 11 |
| 4m6q_ligand_3_36.mol2 | 4m6q | 0.612245 | -7.80 | c1(ccc(cc1)C)S(=O)(=O)c1ccccc1 | 16 |
| 4m6p_ligand_3_0.mol2 | 4m6p | 0.612245 | -7.79 | Cc1ccc(cc1)S(=O)(=O)c1ccccc1 | 16 |
| 4lts_ligand_3_0.mol2 | 4lts | 0.612245 | -7.78 | S(=O)(=O)(c1ccc(cc1)C)c1ccccc1 | 16 |
103 ,
11
