1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)

C144H168F18O18S4+4 — CID 159658771

About 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)

1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (PubChem CID 159658771) has the molecular formula C144H168F18O18S4+4 and a molecular weight of 2657.14 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• PubChem CID: 159658771
• Molecular Formula: C144H168F18O18S4+4
• Molecular Weight: 2657.14 g/mol
• Exact Mass: 2655.08
• IUPAC Name: 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=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
• InChI: InChI=1S/2C21H27F7O5.3C18H15S.C17H24F2O4.C16H22F2O4.C15H23S/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16/h2*12-14H,3-11H2,1-2H3;3*1-15H;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;7-10H,4-6,11-12H2,1-3H3/q;;3*+1;;;+1
• InChIKey: MSNCFOYRRSDWRU-UHFFFAOYSA-N
• XLogP: 35.30
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2657.14
LogP ≤ 5	35.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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': '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 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The IUPAC name of 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (CID 159658771) is 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium).

What is the SMILES notation for 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The canonical SMILES for 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=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.

What is the InChIKey of 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The InChIKey is MSNCFOYRRSDWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27F7O5.3C18H15S.C17H24F2O4.C16H22F2O4.C15H23S/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16/h2*12-14H,3-11H2,1-2H3;3*1-15H;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;7-10H,4-6,11-12H2,1-3H3/q;;3*+1;;;+1.

What are the key properties of 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) has a molecular weight of 2657.14 g/mol, XLogP of 35.30, 37 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)thian-1-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 159658771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).