4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)

C176H197F24O21S5+5 — CID 157132442

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) (PubChem CID 157132442) has the molecular formula C176H197F24O21S5+5 and a molecular weight of 3264.78 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
• PubChem CID: 157132442
• Molecular Formula: C176H197F24O21S5+5
• Molecular Weight: 3264.78 g/mol
• Exact Mass: 3262.25
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CCC1(OC(=O)C(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C21H27F7O5.4C18H15S.C17H20F6O4.C16H22F2O3.C15H20F2O3.C14H21OS/c2*1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-3-16(21-14(20)13(19)15(2,17)18)11-5-9-4-10(7-11)8-12(16)6-9;1-14(20-13(19)12(18)15(2,16)17)10-4-8-3-9(6-10)7-11(14)5-8;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14H,3-11H2,1-2H3;4*1-15H;9-11H,2-8H2,1H3;9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;4-7H,8-11H2,1-3H3/q;;4*+1;;;;+1
• InChIKey: AJFPDRXJHHVKCT-UHFFFAOYSA-N
• XLogP: 42.75
• TPSA: 264.39 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3264.78
LogP ≤ 5	42.75
H-Bond Donors ≤ 5	0
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) (CID 157132442) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium).

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CCC1(OC(=O)C(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?

The InChIKey is AJFPDRXJHHVKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27F7O5.4C18H15S.C17H20F6O4.C16H22F2O3.C15H20F2O3.C14H21OS/c2*1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-3-16(21-14(20)13(19)15(2,17)18)11-5-9-4-10(7-11)8-12(16)6-9;1-14(20-13(19)12(18)15(2,16)17)10-4-8-3-9(6-10)7-11(14)5-8;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14H,3-11H2,1-2H3;4*1-15H;9-11H,2-8H2,1H3;9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;4-7H,8-11H2,1-3H3/q;;4*+1;;;;+1.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) has a molecular weight of 3264.78 g/mol, XLogP of 42.75, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157132442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).