C135H119F9O22S2 — CID 157248890
3-[[3-hydroxy-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)phenyl]methyl]-5-methylphenol;3-[(3-hydroxyphenyl)methyl]phenol;2-(2-hydroxyphenyl)phenol;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfanylphenol;4-(4-hydroxyphenyl)sulfonylphenol;[3-[(3-hydroxy-5-propoxyphenyl)methyl]-5-(2-methoxyethyl)phenyl] formate;perylene-1,12-diol;2-phenylphenol (PubChem CID 157248890) has the molecular formula C135H119F9O22S2 and a molecular weight of 2328.53 g/mol. Its IUPAC name is 3-[[3-hydroxy-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)phenyl]methyl]-5-methylphenol;3-[(3-hydroxyphenyl)methyl]phenol;2-(2-hydroxyphenyl)phenol;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfanylphenol;4-(4-hydroxyphenyl)sulfonylphenol;[3-[(3-hydroxy-5-propoxyphenyl)methyl]-5-(2-methoxyethyl)phenyl] formate;perylene-1,12-diol;2-phenylphenol.
| Compound Name | 3-[[3-hydroxy-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)phenyl]methyl]-5-methylphenol;3-[(3-hydroxyphenyl)methyl]phenol;2-(2-hydroxyphenyl)phenol;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfanylphenol;4-(4-hydroxyphenyl)sulfonylphenol;[3-[(3-hydroxy-5-propoxyphenyl)methyl]-5-(2-methoxyethyl)phenyl] formate;perylene-1,12-diol;2-phenylphenol |
|---|---|
| PubChem CID | 157248890 |
| Molecular Formula | C135H119F9O22S2 |
| Molecular Weight | 2328.53 g/mol |
| Exact Mass | 2326.75 |
| IUPAC Name | 3-[[3-hydroxy-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)phenyl]methyl]-5-methylphenol;3-[(3-hydroxyphenyl)methyl]phenol;2-(2-hydroxyphenyl)phenol;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfanylphenol;4-(4-hydroxyphenyl)sulfonylphenol;[3-[(3-hydroxy-5-propoxyphenyl)methyl]-5-(2-methoxyethyl)phenyl] formate;perylene-1,12-diol;2-phenylphenol |
| SMILES | CC(C)(c1ccccc1O)c1ccccc1O.CCCOc1cc(O)cc(Cc2cc(CCOC)cc(OC=O)c2)c1.Cc1cc(O)cc(Cc2cc(O)cc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1.Oc1ccc(Sc2ccc(O)cc2)cc1.Oc1ccc2cccc3c4cccc5ccc(O)c(c1c23)c54.Oc1cccc(Cc2cccc(O)c2)c1.Oc1ccccc1-c1ccccc1.Oc1ccccc1-c1ccccc1O |
| InChI | InChI=1S/C20H24O5.C20H12O2.C19H15F9O2.C15H16O2.C13H12O2.C12H10O4S.C12H10O2S.C12H10O2.C12H10O/c1-3-5-24-20-12-17(9-18(22)13-20)8-16-7-15(4-6-23-2)10-19(11-16)25-14-21;21-15-9-7-11-3-1-5-13-14-6-2-4-12-8-10-16(22)20(18(12)14)19(15)17(11)13;1-10-2-11(6-14(29)3-10)4-12-5-13(8-15(30)7-12)9-16(20,21)17(22,23)18(24,25)19(26,27)28;1-15(2,11-7-3-5-9-13(11)16)12-8-4-6-10-14(12)17;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h7,9-14,22H,3-6,8H2,1-2H3;1-10,21-22H;2-3,5-8,29-30H,4,9H2,1H3;3-10,16-17H,1-2H3;1-6,8-9,14-15H,7H2;1-8,13-14H;1-8,13-14H;1-8,13-14H;1-9,13H |
| InChIKey | AWCKULRROOJPRH-UHFFFAOYSA-N |
| XLogP | 31.77 |
| TPSA | 402.58 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2328.53 |
| LogP ≤ 5 | 31.77 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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