Common name
1-methylsulfonyl-3-(trifluoromethyl)benzene
IUPAC name
1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILES
CS(=O)(=O)c1cccc(c1)C(F)(F)F
Common name
1-methylsulfonyl-3-(trifluoromethyl)benzene
IUPAC name
1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILES
CS(=O)(=O)c1cccc(c1)C(F)(F)F
INCHI
InChI=1S/C8H7F3O2S/c1-14(12,13)7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
FORMULA
C8H7F3O2S
Common name
1-methylsulfonyl-3-(trifluoromethyl)benzene
IUPAC name
1-methylsulfonyl-3-(trifluoromethyl)benzene
Molecular weight
224.200
clogP
2.169
clogS
-2.998
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
34.14
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 |
|---|---|---|---|---|---|
| 3i28_ligand_2_0.mol2 | 3i28 | 0.638298 | -6.98 | c1(ccc(cc1)C)S(=O)(=O)C | 11 |
| 3m8q_ligand_2_20.mol2 | 3m8q | 0.638298 | -6.89 | Cc1ccc(S(=O)(=O)C)cc1 | 11 |
| 2ccu_ligand_2_0.mol2 | 2ccu | 0.638298 | -5.71 | c1(ccc(cc1)C)S(=O)(=O)C | 11 |
| 4b84_ligand_3_4.mol2 | 4b84 | 0.633333 | -7.13 | c1(cc(ccc1)C(F)(F)F)S(=O)(=O)NC | 15 |
| 1w7g_ligand_3_2.mol2 | 1w7g | 0.633333 | -6.11 | CNS(=O)(=O)c1cccc(C(F)(F)F)c1 | 15 |
| 2veu_ligand_3_55.mol2 | 2veu | 0.633333 | -5.34 | N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C | 15 |
| 2vev_ligand_3_70.mol2 | 2vev | 0.633333 | -5.26 | C(F)(F)(F)c1cccc(c1)S(=O)(=O)NC | 15 |
100 ,
11
