4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

C92H119F14IO15S3+2 — CID 158317135

About 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (PubChem CID 158317135) has the molecular formula C92H119F14IO15S3+2 and a molecular weight of 1954.03 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;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-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-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• PubChem CID: 158317135
• Molecular Formula: C92H119F14IO15S3+2
• Molecular Weight: 1954.03 g/mol
• Exact Mass: 1952.65
• 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;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.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.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C20H25F7O8S.C17H25O3S.C15H19F5O2.C14H20F2O2.C14H21S.C12H10I/c1-2-33-15(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;1-13(16,17)11(15(18,19)20)22-12(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/h11-13H,2-10H2,1H3,(H,30,31,32);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;;;2*+1/p-1
• InChIKey: GOJXSFSQBZTFTQ-UHFFFAOYSA-M
• XLogP: 17.99
• TPSA: 207.16 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.03
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-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-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (CID 158317135) is 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-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-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-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-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.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.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;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The InChIKey is GOJXSFSQBZTFTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25F7O8S.C17H25O3S.C15H19F5O2.C14H20F2O2.C14H21S.C12H10I/c1-2-33-15(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;1-13(16,17)11(15(18,19)20)22-12(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/h11-13H,2-10H2,1H3,(H,30,31,32);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;;;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-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate has a molecular weight of 1954.03 g/mol, XLogP of 17.99, 23 rotatable bonds, 0 hydrogen bond donors, and 15 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;1-adamantylmethyl 2,2-difluoropropanoate;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;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 158317135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).