4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C113H135F18IO23S5 — CID 157310922

About 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 157310922) has the molecular formula C113H135F18IO23S5 and a molecular weight of 2490.50 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• PubChem CID: 157310922
• Molecular Formula: C113H135F18IO23S5
• Molecular Weight: 2490.50 g/mol
• Exact Mass: 2488.68
• IUPAC Name: 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C22H20F4O5S.C20H25F7O8S.C17H25O3S.C14H17F5O5S.C14H20F2O2.C14H21S.C12H10I/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2-33-15(29)18(19(23,24)25,34-4-3-17(21,22)20(26,27)36(30,31)32)35-14(28)16-8-11-5-12(9-16)7-13(6-11)10-16;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13,16-19H,11-12H2,(H,27,28,29);11-13H,2-10H2,1H3,(H,30,31,32);5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1-10H/q;;+1;;;2*+1/p-3
• InChIKey: BDAKYCMDCUUBGV-UHFFFAOYSA-K
• XLogP: 20.58
• TPSA: 340.02 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.50
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 157310922) is 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The InChIKey is BDAKYCMDCUUBGV-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H20F4O5S.C20H25F7O8S.C17H25O3S.C14H17F5O5S.C14H20F2O2.C14H21S.C12H10I/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2-33-15(29)18(19(23,24)25,34-4-3-17(21,22)20(26,27)36(30,31)32)35-14(28)16-8-11-5-12(9-16)7-13(6-11)10-16;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13,16-19H,11-12H2,(H,27,28,29);11-13H,2-10H2,1H3,(H,30,31,32);5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1-10H/q;;+1;;;2*+1/p-3.

What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 2490.50 g/mol, XLogP of 20.58, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 157310922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).