tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid

C128H116F22I4O20S4+4 — CID 165077136

About tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid

tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid (PubChem CID 165077136) has the molecular formula C128H116F22I4O20S4+4 and a molecular weight of 3028.16 g/mol. Its IUPAC name is tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid.

Molecular Properties

• Compound Name: tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid
• PubChem CID: 165077136
• Molecular Formula: C128H116F22I4O20S4+4
• Molecular Weight: 3028.16 g/mol
• Exact Mass: 3026.27
• IUPAC Name: tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid
• SMILES: C.C.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(OC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1
• InChI: InChI=1S/4C18H12F2IS.C16H19F5O4.C15H19F5O3.C12H12F2O6.C11H10F2O7.2CH4/c4*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-13(17,18)10(16(19,20)21)25-12(24)15-5-8-2-9(6-15)4-14(3-8,7-15)11(22)23;1-12(16,17)10(15(18,19)20)23-11(21)13-3-8-2-9(4-13)6-14(22,5-8)7-13;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16;;/h4*1-12H;8-10H,2-7H2,1H3,(H,22,23);8-10,22H,2-7H2,1H3;3-8H,2H2,1H3,(H,15,16);2-7H,1H3,(H,14,15);2*1H4/q4*+1
• InChIKey: UMMVTONVNWMAJU-UHFFFAOYSA-N
• XLogP: 31.19
• TPSA: 299.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3028.16
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	4
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The IUPAC name of tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid (CID 165077136) is tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid.

What is the SMILES notation for tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The canonical SMILES for tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid is C.C.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(OC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.

What is the InChIKey of tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The InChIKey is UMMVTONVNWMAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H12F2IS.C16H19F5O4.C15H19F5O3.C12H12F2O6.C11H10F2O7.2CH4/c4*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-13(17,18)10(16(19,20)21)25-12(24)15-5-8-2-9(6-15)4-14(3-8,7-15)11(22)23;1-12(16,17)10(15(18,19)20)23-11(21)13-3-8-2-9(4-13)6-14(22,5-8)7-13;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16;;/h4*1-12H;8-10H,2-7H2,1H3,(H,22,23);8-10,22H,2-7H2,1H3;3-8H,2H2,1H3,(H,15,16);2-7H,1H3,(H,14,15);2*1H4/q4*+1;;;;;;.

What are the key properties of tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid has a molecular weight of 3028.16 g/mol, XLogP of 31.19, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(bis(4-fluorophenyl)-(4-iodophenyl)sulfanium);2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;methane;1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 165077136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).