C86H86ClF12N5O11S7 — CID 163660222
2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine (PubChem CID 163660222) has the molecular formula C86H86ClF12N5O11S7 and a molecular weight of 1853.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine.
| Compound Name | 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine |
|---|---|
| PubChem CID | 163660222 |
| Molecular Formula | C86H86ClF12N5O11S7 |
| Molecular Weight | 1853.56 g/mol |
| Exact Mass | 1851.39 |
| IUPAC Name | 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine |
| SMILES | C=S(C)(=O)c1ccc(C)c(C(F)(F)F)c1.C=S(C)(=O)c1ccc(C)c(F)c1.C=S(C)(=O)c1ccc(C)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(F)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)nc1.Cc1cccnc1S(=O)(=O)c1ccc(Cl)cc1.Cc1cccnc1S(=O)(=O)c1ccc(F)cc1.Cc1cccnc1S(=O)(=O)c1ccccc1 |
| InChI | InChI=1S/C12H10ClNO2S.C12H10FNO2S.C12H11NO2S.C10H11F3OS.C9H11FOS.C9H12OS.C8H6F4.C7H6F3N.C7H9NO2S/c2*1-9-3-2-8-14-12(9)17(15,16)11-6-4-10(13)5-7-11;1-10-6-5-9-13-12(10)16(14,15)11-7-3-2-4-8-11;1-7-4-5-8(15(2,3)14)6-9(7)10(11,12)13;1-7-4-5-8(6-9(7)10)12(2,3)11;1-8-4-6-9(7-5-8)11(2,3)10;1-5-2-3-6(9)4-7(5)8(10,11)12;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-7(8-5-6)11(2,9)10/h2*2-8H,1H3;2-9H,1H3;4-6H,2H2,1,3H3;4-6H,2H2,1,3H3;4-7H,2H2,1,3H3;2-4H,1H3;2-4H,1H3;3-5H,1-2H3 |
| InChIKey | ITTOHXTWFNHIKN-UHFFFAOYSA-N |
| XLogP | 20.07 |
| TPSA | 252.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 122 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1853.56 |
| LogP ≤ 5 | 20.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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