C136H92F13N7O45S11 — CID 158905357
(1,3-dioxoisoindol-2-yl) (4-methoxynaphthalen-1-yl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methoxyphenyl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methylphenyl) sulfite;(1,3-dioxoisoindol-2-yl) naphthalen-1-yl sulfite;(1,3-dioxoisoindol-2-yl) phenyl sulfite;(1,3-dioxoisoindol-2-yl) [4-(trifluoromethyl)phenyl] sulfite;(2,5-dioxopyrrol-1-yl) phenyl sulfite;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate (PubChem CID 158905357) has the molecular formula C136H92F13N7O45S11 and a molecular weight of 3143.95 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) (4-methoxynaphthalen-1-yl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methoxyphenyl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methylphenyl) sulfite;(1,3-dioxoisoindol-2-yl) naphthalen-1-yl sulfite;(1,3-dioxoisoindol-2-yl) phenyl sulfite;(1,3-dioxoisoindol-2-yl) [4-(trifluoromethyl)phenyl] sulfite;(2,5-dioxopyrrol-1-yl) phenyl sulfite;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate.
| Compound Name | (1,3-dioxoisoindol-2-yl) (4-methoxynaphthalen-1-yl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methoxyphenyl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methylphenyl) sulfite;(1,3-dioxoisoindol-2-yl) naphthalen-1-yl sulfite;(1,3-dioxoisoindol-2-yl) phenyl sulfite;(1,3-dioxoisoindol-2-yl) [4-(trifluoromethyl)phenyl] sulfite;(2,5-dioxopyrrol-1-yl) phenyl sulfite;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate |
|---|---|
| PubChem CID | 158905357 |
| Molecular Formula | C136H92F13N7O45S11 |
| Molecular Weight | 3143.95 g/mol |
| Exact Mass | 3141.18 |
| IUPAC Name | (1,3-dioxoisoindol-2-yl) (4-methoxynaphthalen-1-yl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methoxyphenyl) sulfite;(1,3-dioxoisoindol-2-yl) (4-methylphenyl) sulfite;(1,3-dioxoisoindol-2-yl) naphthalen-1-yl sulfite;(1,3-dioxoisoindol-2-yl) phenyl sulfite;(1,3-dioxoisoindol-2-yl) [4-(trifluoromethyl)phenyl] sulfite;(2,5-dioxopyrrol-1-yl) phenyl sulfite;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate |
| SMILES | COc1ccc(OS(=O)ON2C(=O)c3ccccc3C2=O)c2ccccc12.COc1ccc(OS(=O)ON2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(OS(=O)ON2C(=O)c3ccccc3C2=O)cc1.O=C1C=CC(=O)N1OS(=O)Oc1ccccc1.O=C1c2ccccc2C(=O)N1OS(=O)Oc1ccc(C(F)(F)F)cc1.O=C1c2ccccc2C(=O)N1OS(=O)Oc1cccc2ccccc12.O=C1c2ccccc2C(=O)N1OS(=O)Oc1ccccc1.O=S(Oc1c(F)c(F)c(F)c(F)c1F)OS(=O)c1c(F)c(F)c(F)c(F)c1F.O=S(Oc1ccccc1)OS(=O)c1ccc(C2CCCCC2)cc1.[H][H] |
| InChI | InChI=1S/C19H13NO6S.C18H11NO5S.C18H20O4S2.C15H8F3NO5S.C15H11NO6S.C15H11NO5S.C14H9NO5S.C12F10O4S2.C10H7NO5S.H2/c1-24-16-10-11-17(13-7-3-2-6-12(13)16)25-27(23)26-20-18(21)14-8-4-5-9-15(14)19(20)22;20-17-14-9-3-4-10-15(14)18(21)19(17)24-25(22)23-16-11-5-7-12-6-1-2-8-13(12)16;19-23(22-24(20)21-17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;16-15(17,18)9-5-7-10(8-6-9)23-25(22)24-19-13(20)11-3-1-2-4-12(11)14(19)21;1-20-10-6-8-11(9-7-10)21-23(19)22-16-14(17)12-4-2-3-5-13(12)15(16)18;1-10-6-8-11(9-7-10)20-22(19)21-16-14(17)12-4-2-3-5-13(12)15(16)18;16-13-11-8-4-5-9-12(11)14(17)15(13)20-21(18)19-10-6-2-1-3-7-10;13-1-3(15)7(19)11(8(20)4(1)16)25-28(24)26-27(23)12-9(21)5(17)2(14)6(18)10(12)22;12-9-6-7-10(13)11(9)16-17(14)15-8-4-2-1-3-5-8;/h2-11H,1H3;1-11H;2,5-6,9-15H,1,3-4,7-8H2;1-8H;2-9H,1H3;2-9H,1H3;1-9H;;1-7H;1H |
| InChIKey | JFYZFGIXSBTSLS-UHFFFAOYSA-N |
| XLogP | 23.83 |
| TPSA | 634.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 212 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3143.95 |
| LogP ≤ 5 | 23.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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