C160H259F14NO20S8-6 — CID 159230243
1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene (PubChem CID 159230243) has the molecular formula C160H259F14NO20S8-6 and a molecular weight of 3039.33 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene.
| Compound Name | 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene |
|---|---|
| PubChem CID | 159230243 |
| Molecular Formula | C160H259F14NO20S8-6 |
| Molecular Weight | 3039.33 g/mol |
| Exact Mass | 3036.69 |
| IUPAC Name | 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene |
| SMILES | CC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CCC(C)C(C)C(C)CCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(C(F)(F)F)c(OC)c1.CCCCCCCc1ccc(C2CC(C)CC(C)C2)cc1.CCCCCCCc1ccc(C2CCCC(C)C2C)cc1.CCCCCCCc1ccc(F)cc1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C |
| InChI | InChI=1S/C23H38O4S.2C21H34.C17H24F4O3S.C17H25F3.C15H22F3N.C15H21F3O.C13H19F.6C3H8O2S/c1-18(2)28(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)27-23-16-19(3)26-20(4)17-23;1-4-5-6-7-8-11-19-13-15-20(16-14-19)21-12-9-10-17(2)18(21)3;1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-15-17(2)14-18(3)16-21;1-13(2)25(22,23)11-7-5-3-4-6-8-14-9-10-15(18)16(12-14)24-17(19,20)21;1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)17(18,19)20;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;1-3-4-5-6-7-8-12-9-10-13(15(16,17)18)14(11-12)19-2;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;6*1-3(2)6(4)5/h11-14,18-20,23H,5-10,15-17H2,1-4H3;13-18,21H,4-12H2,1-3H3;10-13,17-18,21H,4-9,14-16H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3;8-14H,5-7H2,1-4H3;10H,4-9H2,1-3H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6 |
| InChIKey | PIGGNNZMDBGSJB-UHFFFAOYSA-H |
| XLogP | 46.25 |
| TPSA | 358.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 203 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3039.33 |
| LogP ≤ 5 | 46.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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