2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C121H124F14O20S9+4 — CID 158879571

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 158879571) has the molecular formula C121H124F14O20S9+4 and a molecular weight of 2452.88 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• PubChem CID: 158879571
• Molecular Formula: C121H124F14O20S9+4
• Molecular Weight: 2452.88 g/mol
• Exact Mass: 2450.59
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.3C18H15S.C13H14F6O7S2.2C13H18F2O5S.C9H12F4O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)25-8-4-6-9(7-5-8)26-28(23,24)13(18,19)11(14,15)12(16,17)27(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;3*1-15H;4-7H,1-3H3,(H,20,21,22);2*8-10H,1-7H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q4*+1
• InChIKey: JCWDZVIEWLLHGO-UHFFFAOYSA-N
• XLogP: 29.85
• TPSA: 322.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.88
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 158879571) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The InChIKey is JCWDZVIEWLLHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.3C18H15S.C13H14F6O7S2.2C13H18F2O5S.C9H12F4O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)25-8-4-6-9(7-5-8)26-28(23,24)13(18,19)11(14,15)12(16,17)27(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;3*1-15H;4-7H,1-3H3,(H,20,21,22);2*8-10H,1-7H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q4*+1;;;;.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 2452.88 g/mol, XLogP of 29.85, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 158879571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).