[4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate

C132H167F17IO18S4+5 — CID 158333557

About [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate

[4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate (PubChem CID 158333557) has the molecular formula C132H167F17IO18S4+5 and a molecular weight of 2619.91 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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
• PubChem CID: 158333557
• Molecular Formula: C132H167F17IO18S4+5
• Molecular Weight: 2619.91 g/mol
• Exact Mass: 2617.98
• IUPAC Name: [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(C(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[OH2+])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C21H21O2S.C20H25F7O8S.C19H25F3O2.C17H25O3S.C15H19F5O.C14H20F2O2.C14H21S.C12H10I/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;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;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-13(16,17)11(15(18,19)20)12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;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/h4-15H,1-3H3;11-13H,2-10H2,1H3,(H,30,31,32);9-16H,2-8H2,1H3;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1-10H/q+1;;;+1;;;2*+1/p+1
• InChIKey: GQHOKRBBSYCVEM-UHFFFAOYSA-O
• XLogP: 27.11
• TPSA: 242.53 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.91
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The IUPAC name of [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate (CID 158333557) is [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate.

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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The canonical SMILES for [4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(C(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[OH2+])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The InChIKey is GQHOKRBBSYCVEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21O2S.C20H25F7O8S.C19H25F3O2.C17H25O3S.C15H19F5O.C14H20F2O2.C14H21S.C12H10I/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;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;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-13(16,17)11(15(18,19)20)12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;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/h4-15H,1-3H3;11-13H,2-10H2,1H3,(H,30,31,32);9-16H,2-8H2,1H3;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1-10H/q+1;;;+1;;;2*+1/p+1.

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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

[4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate has a molecular weight of 2619.91 g/mol, XLogP of 27.11, 32 rotatable bonds, 0 hydrogen bond donors, and 17 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-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate is sourced from PubChem (CID 158333557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).