C134H114F13N5O42S13 — CID 158343017
cyclohexyloxysulfinyl cyclohexanesulfinate;(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;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate;phenoxysulfinyl 4-propan-2-ylbenzenesulfinate (PubChem CID 158343017) has the molecular formula C134H114F13N5O42S13 and a molecular weight of 3130.22 g/mol. Its IUPAC name is cyclohexyloxysulfinyl cyclohexanesulfinate;(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;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate;phenoxysulfinyl 4-propan-2-ylbenzenesulfinate.
| Compound Name | cyclohexyloxysulfinyl cyclohexanesulfinate;(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;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate;phenoxysulfinyl 4-propan-2-ylbenzenesulfinate |
|---|---|
| PubChem CID | 158343017 |
| Molecular Formula | C134H114F13N5O42S13 |
| Molecular Weight | 3130.22 g/mol |
| Exact Mass | 3127.31 |
| IUPAC Name | cyclohexyloxysulfinyl cyclohexanesulfinate;(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;molecular hydrogen;(2,3,4,5,6-pentafluorophenoxy)sulfinyl 2,3,4,5,6-pentafluorobenzenesulfinate;phenoxysulfinyl 4-cyclohexylbenzenesulfinate;phenoxysulfinyl 4-propan-2-ylbenzenesulfinate |
| SMILES | CC(C)c1ccc(S(=O)OS(=O)Oc2ccccc2)cc1.COc1ccc(OS(=O)ON2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(OS(=O)ON2C(=O)c3ccccc3C2=O)cc1.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(OC1CCCCC1)OS(=O)C1CCCCC1.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].[H][H].[H][H] |
| InChI | InChI=1S/C18H11NO5S.C18H20O4S2.C15H8F3NO5S.C15H11NO6S.C15H11NO5S.C15H16O4S2.C14H9NO5S.C12F10O4S2.C12H22O4S2.3H2/c20-17-14-9-3-4-10-15(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;1-12(2)13-8-10-15(11-9-13)20(16)19-21(17)18-14-6-4-3-5-7-14;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;13-17(12-9-5-2-6-10-12)16-18(14)15-11-7-3-1-4-8-11;;;/h1-11H;2,5-6,9-15H,1,3-4,7-8H2;1-8H;2-9H,1H3;2-9H,1H3;3-12H,1-2H3;1-9H;;11-12H,1-10H2;3*1H |
| InChIKey | GRJPWXYDOCSSQF-UHFFFAOYSA-N |
| XLogP | 27.23 |
| TPSA | 584.18 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 207 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3130.22 |
| LogP ≤ 5 | 27.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
| 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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