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

C105H116F8O15S4+4 — CID 157338577

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

1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium) (PubChem CID 157338577) has the molecular formula C105H116F8O15S4+4 and a molecular weight of 1898.32 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
• PubChem CID: 157338577
• Molecular Formula: C105H116F8O15S4+4
• Molecular Weight: 1898.32 g/mol
• Exact Mass: 1896.70
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1COC(=O)C1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C14H20F2O2.C13H16F2O3.2C12H15OS.C11H12F2O4.C7H8F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;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)13-4-2-5(10)12-3-4/h2*1-15H;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;2*1-3,6-7H,4-5,8-10H2;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q2*+1;;;2*+1
• InChIKey: BGCZYTOLXFLHPJ-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 209.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.32
LogP ≤ 5	21.50
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'}

Frequently Asked Questions

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

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium) (CID 157338577) is 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium).

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

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium) is CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1COC(=O)C1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is BGCZYTOLXFLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C14H20F2O2.C13H16F2O3.2C12H15OS.C11H12F2O4.C7H8F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;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)13-4-2-5(10)12-3-4/h2*1-15H;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;2*1-3,6-7H,4-5,8-10H2;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q2*+1;;;2*+1;;.

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

1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium) has a molecular weight of 1898.32 g/mol, XLogP of 21.50, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium) is sourced from PubChem (CID 157338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).