C238H321F10O30S5+5 — CID 159839125
ethane;[4-[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(4-oxo-1-adamantyl) 2,2-difluoropropanoate (PubChem CID 159839125) has the molecular formula C238H321F10O30S5+5 and a molecular weight of 4012.47 g/mol. Its IUPAC name is ethane;[4-[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(4-oxo-1-adamantyl) 2,2-difluoropropanoate.
| Compound Name | ethane;[4-[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(4-oxo-1-adamantyl) 2,2-difluoropropanoate |
|---|---|
| PubChem CID | 159839125 |
| Molecular Formula | C238H321F10O30S5+5 |
| Molecular Weight | 4012.47 g/mol |
| Exact Mass | 4009.20 |
| IUPAC Name | ethane;[4-[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(4-oxo-1-adamantyl) 2,2-difluoropropanoate |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C(C)(C)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.CCC1(OC(=O)C(C)(C)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.CCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1 |
| InChI | InChI=1S/2C31H33O3S.C30H35O3S.C29H33O3S.C28H31O3S.4C14H20F2O3.C13H16F2O3.10C2H6/c2*1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28;1-4-30(22-12-7-13-23-30)33-28(31)29(2,3)32-24-18-20-27(21-19-24)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26;1-4-29(21-11-12-22-29)32-27(30)28(2,3)31-23-17-19-26(20-18-23)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-2-28(20-10-5-11-21-28)31-27(29)22-30-23-16-18-26(19-17-23)32(24-12-6-3-7-13-24)25-14-8-4-9-15-25;4*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;10*1-2/h2*2-15,22-25H,16-21H2,1H3;5-6,8-11,14-21H,4,7,12-13,22-23H2,1-3H3;5-10,13-20H,4,11-12,21-22H2,1-3H3;3-4,6-9,12-19H,2,5,10-11,20-22H2,1H3;4*9-10,18H,2-8H2,1H3;7-9H,2-6H2,1H3;10*1-2H3/q5*+1;;;;;;;;;;;;;;; |
| InChIKey | NOLPDODJUGKCKB-UHFFFAOYSA-N |
| XLogP | 58.11 |
| TPSA | 407.14 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 283 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4012.47 |
| LogP ≤ 5 | 58.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |