1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)

C160H178F12O21S6+6 — CID 158965623

About 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)

1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium) (PubChem CID 158965623) has the molecular formula C160H178F12O21S6+6 and a molecular weight of 2857.54 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)
• PubChem CID: 158965623
• Molecular Formula: C160H178F12O21S6+6
• Molecular Weight: 2857.54 g/mol
• Exact Mass: 2855.10
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3OC3CCCCC32)cc1
• InChI: InChI=1S/C18H19OS.3C18H15S.C14H20F2O3.C14H18F2O3.C14H20F2O2.2C12H15OS.C11H12F2O4.C7H8F2O4.C4H6F2O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10;1-4(5,6)3(7)8-2/h1-4,6,8-10,12,16,18H,5,7,11,13H2;3*1-15H;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-3,6-7H,4-5,8-10H2;4-8H,2-3H2,1H3;4H,2-3H2,1H3;1-2H3/q4*+1;;;;2*+1
• InChIKey: JNDWJUBIQSMEHP-UHFFFAOYSA-N
• XLogP: 34.28
• TPSA: 291.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2857.54
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium) (CID 158965623) is 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium).

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium) is CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3OC3CCCCC32)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)?

The InChIKey is JNDWJUBIQSMEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19OS.3C18H15S.C14H20F2O3.C14H18F2O3.C14H20F2O2.2C12H15OS.C11H12F2O4.C7H8F2O4.C4H6F2O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10;1-4(5,6)3(7)8-2/h1-4,6,8-10,12,16,18H,5,7,11,13H2;3*1-15H;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-3,6-7H,4-5,8-10H2;4-8H,2-3H2,1H3;4H,2-3H2,1H3;1-2H3/q4*+1;;;;2*+1;;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium)?

1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium) has a molecular weight of 2857.54 g/mol, XLogP of 34.28, 30 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenyl-1,2,3,4,4a,10a-hexahydrophenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(triphenylsulfanium) is sourced from PubChem (CID 158965623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).