C157H236F2O17S3 — CID 158086738
1-tert-butyl-2-fluoro-4-propan-2-ylbenzene;1-tert-butyl-2-methyl-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclobutyl-2-methyl-4-propan-2-ylbenzene;1-cyclobutyloxy-2-methyl-4-propan-2-ylbenzene;1-ethylsulfonyl-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methoxy-5-propan-2-yl-2-propan-2-yloxybenzene;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;2-methyl-1-methylsulfonyl-4-propan-2-ylbenzene;2-methyl-1-(4-propan-2-ylphenyl)propan-2-ol;(5-propan-2-yl-2-propan-2-yloxyphenyl)methanol (PubChem CID 158086738) has the molecular formula C157H236F2O17S3 and a molecular weight of 2529.79 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-4-propan-2-ylbenzene;1-tert-butyl-2-methyl-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclobutyl-2-methyl-4-propan-2-ylbenzene;1-cyclobutyloxy-2-methyl-4-propan-2-ylbenzene;1-ethylsulfonyl-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methoxy-5-propan-2-yl-2-propan-2-yloxybenzene;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;2-methyl-1-methylsulfonyl-4-propan-2-ylbenzene;2-methyl-1-(4-propan-2-ylphenyl)propan-2-ol;(5-propan-2-yl-2-propan-2-yloxyphenyl)methanol.
| Compound Name | 1-tert-butyl-2-fluoro-4-propan-2-ylbenzene;1-tert-butyl-2-methyl-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclobutyl-2-methyl-4-propan-2-ylbenzene;1-cyclobutyloxy-2-methyl-4-propan-2-ylbenzene;1-ethylsulfonyl-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methoxy-5-propan-2-yl-2-propan-2-yloxybenzene;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;2-methyl-1-methylsulfonyl-4-propan-2-ylbenzene;2-methyl-1-(4-propan-2-ylphenyl)propan-2-ol;(5-propan-2-yl-2-propan-2-yloxyphenyl)methanol |
|---|---|
| PubChem CID | 158086738 |
| Molecular Formula | C157H236F2O17S3 |
| Molecular Weight | 2529.79 g/mol |
| Exact Mass | 2527.67 |
| IUPAC Name | 1-tert-butyl-2-fluoro-4-propan-2-ylbenzene;1-tert-butyl-2-methyl-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclobutyl-2-methyl-4-propan-2-ylbenzene;1-cyclobutyloxy-2-methyl-4-propan-2-ylbenzene;1-ethylsulfonyl-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methoxy-5-propan-2-yl-2-propan-2-yloxybenzene;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;2-methyl-1-methylsulfonyl-4-propan-2-ylbenzene;2-methyl-1-(4-propan-2-ylphenyl)propan-2-ol;(5-propan-2-yl-2-propan-2-yloxyphenyl)methanol |
| SMILES | CC(C)Oc1ccc(C(C)C)cc1CO.CC(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)c1ccc(CC(C)(C)O)cc1.CC(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1.CCS(=O)(=O)c1ccc(C(C)C)cc1C.COCCOc1ccc(C(C)C)cc1OC.COc1cc(C(C)C)cc(F)c1OC(C)C.COc1cc(C(C)C)ccc1OC(C)(C)C.Cc1cc(C(C)C)ccc1C(C)(C)C.Cc1cc(C(C)C)ccc1C1CCC1.Cc1cc(C(C)C)ccc1OC1CCC1.Cc1cc(C(C)C)ccc1S(C)(=O)=O |
| InChI | InChI=1S/C14H22O2.C14H20O.C14H20.C14H22.C13H19FO2.C13H19F.C13H20O3.C13H20O2S.C13H20O2.C13H20O.C12H18O2S.C11H16O2S/c1-10(2)11-7-8-12(13(9-11)15-6)16-14(3,4)5;1-10(2)12-7-8-14(11(3)9-12)15-13-5-4-6-13;1-10(2)13-7-8-14(11(3)9-13)12-5-4-6-12;1-10(2)12-7-8-13(11(3)9-12)14(4,5)6;1-8(2)10-6-11(14)13(16-9(3)4)12(7-10)15-5;1-9(2)10-6-7-11(12(14)8-10)13(3,4)5;1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-10(2)11-6-8-12(9-7-11)16(14,15)13(3,4)5;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)12-7-5-11(6-8-12)9-13(3,4)14;1-5-15(13,14)12-7-6-11(9(2)3)8-10(12)4;1-8(2)10-5-6-11(9(3)7-10)14(4,12)13/h7-10H,1-6H3;7-10,13H,4-6H2,1-3H3;7-10,12H,4-6H2,1-3H3;7-10H,1-6H3;6-9H,1-5H3;6-9H,1-5H3;5-6,9-10H,7-8H2,1-4H3;6-10H,1-5H3;5-7,9-10,14H,8H2,1-4H3;5-8,10,14H,9H2,1-4H3;6-9H,5H2,1-4H3;5-8H,1-4H3 |
| InChIKey | FNPIUMKBHMRRTK-UHFFFAOYSA-N |
| XLogP | 42.71 |
| TPSA | 225.95 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2529.79 |
| LogP ≤ 5 | 42.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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