1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate

C172H236F42N4O55S8 — CID 165069924

IUPAC1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate
SMILESCC(=O)C12CC3CC(CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC4(C)OCCCO4)C(F)(F)F)(C3)C1)C2.CC(C)CC1(CC(OS(=O)(=O)C(F)(C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)C(F)(F)F)OCCCO1.CC(C)CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(C2)C(=O)C(C4)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(CC(O)(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC12CC3CC(C1)CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F)(C3)C2.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OC(C1CCCC12OCCCO2)C(F)(F)F
InChIInChI=1S/C24H33F7O7S.C23H33F5O7S.C22H30F5NO7S.C22H29F5O7S.C21H30F5NO6S.C20H28F5NO7S.C20H26F5NO7S.C20H27F5O7S/c1-14(2)9-21(35-4-3-5-36-21)13-18(23(26,27)28)38-39(33,34)22(25,24(29,30)31)19(32)37-20-10-15-6-16(11-20)8-17(7-15)12-20;1-14(2)9-21(32-4-3-5-33-21)13-18(22(24,25)26)35-36(30,31)23(27,28)19(29)34-20-10-15-6-16(11-20)8-17(7-15)12-20;1-13(29)19-7-14-6-15(8-19)10-20(9-14,12-19)28-17(30)22(26,27)36(31,32)35-16(21(23,24)25)11-18(2)33-4-3-5-34-18;23-21(24,25)17(16-3-1-4-20(16)31-5-2-6-32-20)34-35(29,30)22(26,27)18(28)33-19-10-13-7-14(11-19)9-15(8-13)12-19;1-17-7-13-6-14(8-17)10-19(9-13,12-17)27-16(28)21(25,26)34(29,30)33-15(20(22,23)24)11-18(2)31-4-3-5-32-18;1-16(31-3-2-4-32-16)10-14(19(21,22)23)33-34(29,30)20(24,25)15(27)26-17-6-12-5-13(7-17)9-18(28,8-12)11-17;1-17(31-3-2-4-32-17)10-14(19(21,22)23)33-34(29,30)20(24,25)16(28)26-18-7-11-5-12(8-18)15(27)13(6-11)9-18;1-17(29-3-2-4-30-17)11-15(19(21,22)23)32-33(27,28)20(24,25)16(26)31-18-8-12-5-13(9-18)7-14(6-12)10-18/h14-18H,3-13H2,1-2H3;14-18H,3-13H2,1-2H3;14-16H,3-12H2,1-2H3,(H,28,30);13-17H,1-12H2;13-15H,3-12H2,1-2H3,(H,27,28);12-14,28H,2-11H2,1H3,(H,26,27);11-14H,2-10H2,1H3,(H,26,28);12-15H,2-11H2,1H3
InChIKeySOWGSPUMXGRCNO-UHFFFAOYSA-N
MW4294.21 g/mol
LogP31.31
Rot. Bonds60

About 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate

1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate (PubChem CID 165069924) has the molecular formula C172H236F42N4O55S8 and a molecular weight of 4294.21 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate.

Molecular Properties

Compound Name1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate
PubChem CID165069924
Molecular FormulaC172H236F42N4O55S8
Molecular Weight4294.21 g/mol
Exact Mass4291.29
IUPAC Name1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate
SMILESCC(=O)C12CC3CC(CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC4(C)OCCCO4)C(F)(F)F)(C3)C1)C2.CC(C)CC1(CC(OS(=O)(=O)C(F)(C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)C(F)(F)F)OCCCO1.CC(C)CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(C2)C(=O)C(C4)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(CC(O)(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC12CC3CC(C1)CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F)(C3)C2.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OC(C1CCCC12OCCCO2)C(F)(F)F
InChIInChI=1S/C24H33F7O7S.C23H33F5O7S.C22H30F5NO7S.C22H29F5O7S.C21H30F5NO6S.C20H28F5NO7S.C20H26F5NO7S.C20H27F5O7S/c1-14(2)9-21(35-4-3-5-36-21)13-18(23(26,27)28)38-39(33,34)22(25,24(29,30)31)19(32)37-20-10-15-6-16(11-20)8-17(7-15)12-20;1-14(2)9-21(32-4-3-5-33-21)13-18(22(24,25)26)35-36(30,31)23(27,28)19(29)34-20-10-15-6-16(11-20)8-17(7-15)12-20;1-13(29)19-7-14-6-15(8-19)10-20(9-14,12-19)28-17(30)22(26,27)36(31,32)35-16(21(23,24)25)11-18(2)33-4-3-5-34-18;23-21(24,25)17(16-3-1-4-20(16)31-5-2-6-32-20)34-35(29,30)22(26,27)18(28)33-19-10-13-7-14(11-19)9-15(8-13)12-19;1-17-7-13-6-14(8-17)10-19(9-13,12-17)27-16(28)21(25,26)34(29,30)33-15(20(22,23)24)11-18(2)31-4-3-5-32-18;1-16(31-3-2-4-32-16)10-14(19(21,22)23)33-34(29,30)20(24,25)15(27)26-17-6-12-5-13(7-17)9-18(28,8-12)11-17;1-17(31-3-2-4-32-17)10-14(19(21,22)23)33-34(29,30)20(24,25)16(28)26-18-7-11-5-12(8-18)15(27)13(6-11)9-18;1-17(29-3-2-4-30-17)11-15(19(21,22)23)32-33(27,28)20(24,25)16(26)31-18-8-12-5-13(9-18)7-14(6-12)10-18/h14-18H,3-13H2,1-2H3;14-18H,3-13H2,1-2H3;14-16H,3-12H2,1-2H3,(H,28,30);13-17H,1-12H2;13-15H,3-12H2,1-2H3,(H,27,28);12-14,28H,2-11H2,1H3,(H,26,27);11-14H,2-10H2,1H3,(H,26,28);12-15H,2-11H2,1H3
InChIKeySOWGSPUMXGRCNO-UHFFFAOYSA-N
XLogP31.31
TPSA770.61 Ų
H-Bond Donors5
H-Bond Acceptors55
Rotatable Bonds60
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004294.21
LogP ≤ 531.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1055

Analyze 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate with MolForge

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Related Compounds

1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,3,3,3-tetrafluoropropanoate;1-adamantylmethyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantylmethyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantylmethyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,3,3,3-tetrafluoropropanoate;1-adamantylmethyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylpropanoate;1-adamantylmethyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylpropanoate
CID 165062658
1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate
CID 123922510
1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate
CID 123328800
[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate
CID 123989538
[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate
CID 123614208
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
CID 159155571
[5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
CID 159484491
1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
CID 139393154
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
CID 134384353

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate?
The IUPAC name of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate (CID 165069924) is 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate.
What is the SMILES notation for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate?
The canonical SMILES for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate is CC(=O)C12CC3CC(CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC4(C)OCCCO4)C(F)(F)F)(C3)C1)C2.CC(C)CC1(CC(OS(=O)(=O)C(F)(C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)C(F)(F)F)OCCCO1.CC(C)CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(C2)C(=O)C(C4)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NC23CC4CC(CC(O)(C4)C2)C3)C(F)(F)F)OCCCO1.CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.CC12CC3CC(C1)CC(NC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F)(C3)C2.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OC(C1CCCC12OCCCO2)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate?
The InChIKey is SOWGSPUMXGRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F7O7S.C23H33F5O7S.C22H30F5NO7S.C22H29F5O7S.C21H30F5NO6S.C20H28F5NO7S.C20H26F5NO7S.C20H27F5O7S/c1-14(2)9-21(35-4-3-5-36-21)13-18(23(26,27)28)38-39(33,34)22(25,24(29,30)31)19(32)37-20-10-15-6-16(11-20)8-17(7-15)12-20;1-14(2)9-21(32-4-3-5-33-21)13-18(22(24,25)26)35-36(30,31)23(27,28)19(29)34-20-10-15-6-16(11-20)8-17(7-15)12-20;1-13(29)19-7-14-6-15(8-19)10-20(9-14,12-19)28-17(30)22(26,27)36(31,32)35-16(21(23,24)25)11-18(2)33-4-3-5-34-18;23-21(24,25)17(16-3-1-4-20(16)31-5-2-6-32-20)34-35(29,30)22(26,27)18(28)33-19-10-13-7-14(11-19)9-15(8-13)12-19;1-17-7-13-6-14(8-17)10-19(9-13,12-17)27-16(28)21(25,26)34(29,30)33-15(20(22,23)24)11-18(2)31-4-3-5-32-18;1-16(31-3-2-4-32-16)10-14(19(21,22)23)33-34(29,30)20(24,25)15(27)26-17-6-12-5-13(7-17)9-18(28,8-12)11-17;1-17(31-3-2-4-32-17)10-14(19(21,22)23)33-34(29,30)20(24,25)16(28)26-18-7-11-5-12(8-18)15(27)13(6-11)9-18;1-17(29-3-2-4-30-17)11-15(19(21,22)23)32-33(27,28)20(24,25)16(26)31-18-8-12-5-13(9-18)7-14(6-12)10-18/h14-18H,3-13H2,1-2H3;14-18H,3-13H2,1-2H3;14-16H,3-12H2,1-2H3,(H,28,30);13-17H,1-12H2;13-15H,3-12H2,1-2H3,(H,27,28);12-14,28H,2-11H2,1H3,(H,26,27);11-14H,2-10H2,1H3,(H,26,28);12-15H,2-11H2,1H3.
What are the key properties of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate?
1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate has a molecular weight of 4294.21 g/mol, XLogP of 31.31, 60 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate is sourced from PubChem (CID 165069924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).