2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide

C79H82F4IN4O18S2+ — CID 159663971

About 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide (PubChem CID 159663971) has the molecular formula C79H82F4IN4O18S2+ and a molecular weight of 1642.56 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
• PubChem CID: 159663971
• Molecular Formula: C79H82F4IN4O18S2+
• Molecular Weight: 1642.56 g/mol
• Exact Mass: 1641.40
• IUPAC Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
• SMILES: CC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2O.CC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.CC(F)(F)C(=O)O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H22F2O8.2C18H15S.C15H20O7.C7H6N4O.C3H4F2O2.HI/c1-17(2,3)28-9(21)6-25-14(22)10-7-5-8-11(10)15(23)26-12(8)13(7)27-16(24)18(4,19)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)22-8(16)5-20-13(18)9-6-4-7-10(9)14(19)21-12(7)11(6)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h7-8,10-13H,5-6H2,1-4H3;2*1-15H;6-7,9-12,17H,4-5H2,1-3H3;1-6H;1H3,(H,6,7);1H/q;2*+1;;;;/p-1
• InChIKey: TYHQVWHXGZQUKN-UHFFFAOYSA-M
• XLogP: 9.18
• TPSA: 294.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.56
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide (CID 159663971) is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide.

What is the SMILES notation for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The canonical SMILES for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide is CC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2O.CC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.CC(F)(F)C(=O)O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The InChIKey is TYHQVWHXGZQUKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22F2O8.2C18H15S.C15H20O7.C7H6N4O.C3H4F2O2.HI/c1-17(2,3)28-9(21)6-25-14(22)10-7-5-8-11(10)15(23)26-12(8)13(7)27-16(24)18(4,19)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)22-8(16)5-20-13(18)9-6-4-7-10(9)14(19)21-12(7)11(6)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h7-8,10-13H,5-6H2,1-4H3;2*1-15H;6-7,9-12,17H,4-5H2,1-3H3;1-6H;1H3,(H,6,7);1H/q;2*+1;;;;/p-1.

What are the key properties of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide has a molecular weight of 1642.56 g/mol, XLogP of 9.18, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 159663971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).