C145H197F7N4O25S6 — CID 158622748
1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-4-methylbenzene;N,4-dimethyl-N-propan-2-ylbenzenesulfonamide;2-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-(2-methylpropylsulfonyl)benzene;2-methyl-5-propan-2-yloxybenzonitrile;5-methyl-2-propan-2-yloxybenzonitrile;5-methyl-2-[2-(trifluoromethoxy)ethoxy]benzonitrile (PubChem CID 158622748) has the molecular formula C145H197F7N4O25S6 and a molecular weight of 2721.56 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-4-methylbenzene;N,4-dimethyl-N-propan-2-ylbenzenesulfonamide;2-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-(2-methylpropylsulfonyl)benzene;2-methyl-5-propan-2-yloxybenzonitrile;5-methyl-2-propan-2-yloxybenzonitrile;5-methyl-2-[2-(trifluoromethoxy)ethoxy]benzonitrile.
| Compound Name | 1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-4-methylbenzene;N,4-dimethyl-N-propan-2-ylbenzenesulfonamide;2-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-(2-methylpropylsulfonyl)benzene;2-methyl-5-propan-2-yloxybenzonitrile;5-methyl-2-propan-2-yloxybenzonitrile;5-methyl-2-[2-(trifluoromethoxy)ethoxy]benzonitrile |
|---|---|
| PubChem CID | 158622748 |
| Molecular Formula | C145H197F7N4O25S6 |
| Molecular Weight | 2721.56 g/mol |
| Exact Mass | 2719.25 |
| IUPAC Name | 1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;1-tert-butylsulfonyl-4-methylbenzene;N,4-dimethyl-N-propan-2-ylbenzenesulfonamide;2-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-(2-methylpropylsulfonyl)benzene;2-methyl-5-propan-2-yloxybenzonitrile;5-methyl-2-propan-2-yloxybenzonitrile;5-methyl-2-[2-(trifluoromethoxy)ethoxy]benzonitrile |
| SMILES | COc1cc(C)ccc1C(C)(C)C.COc1cc(C)ccc1OCCOC(F)(F)F.COc1cc(C)ccc1S(=O)(=O)C(C)(C)C.COc1cc(C)ccc1S(=O)(=O)C(C)C.COc1cc(S(=O)(=O)C(C)C)ccc1C.Cc1ccc(OC(C)(C)C)cc1.Cc1ccc(OC(C)(C)C)cc1F.Cc1ccc(OC(C)C)c(C#N)c1.Cc1ccc(OC(C)C)cc1C#N.Cc1ccc(OCCOC(F)(F)F)c(C#N)c1.Cc1ccc(S(=O)(=O)C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)CC(C)C)cc1.Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1 |
| InChI | InChI=1S/C12H18O3S.C12H18O.C11H10F3NO2.C11H13F3O3.C11H15FO.C11H17NO2S.2C11H13NO.2C11H16O3S.2C11H16O2S.C11H16O/c1-9-6-7-11(10(8-9)15-5)16(13,14)12(2,3)4;1-9-6-7-10(12(2,3)4)11(8-9)13-5;1-8-2-3-10(9(6-8)7-15)16-4-5-17-11(12,13)14;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;1-8-5-6-9(7-10(8)12)13-11(2,3)4;1-9(2)12(4)15(13,14)11-7-5-10(3)6-8-11;1-8(2)13-11-5-4-9(3)10(6-11)7-12;1-8(2)13-11-5-4-9(3)6-10(11)7-12;1-8(2)15(12,13)10-6-5-9(3)11(7-10)14-4;1-8(2)15(12,13)11-6-5-9(3)7-10(11)14-4;1-9-5-7-10(8-6-9)14(12,13)11(2,3)4;1-9(2)8-14(12,13)11-6-4-10(3)5-7-11;1-9-5-7-10(8-6-9)12-11(2,3)4/h6-8H,1-5H3;6-8H,1-5H3;2-3,6H,4-5H2,1H3;3-4,7H,5-6H2,1-2H3;5-7H,1-4H3;5-9H,1-4H3;2*4-6,8H,1-3H3;2*5-8H,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;5-8H,1-4H3 |
| InChIKey | HYEZVDRFWHMPFI-UHFFFAOYSA-N |
| XLogP | 34.76 |
| TPSA | 399.44 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2721.56 |
| LogP ≤ 5 | 34.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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