2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium

C116H152F6NO20S4+ — CID 158499614

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium (PubChem CID 158499614) has the molecular formula C116H152F6NO20S4+ and a molecular weight of 2122.73 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium
• PubChem CID: 158499614
• Molecular Formula: C116H152F6NO20S4+
• Molecular Weight: 2122.73 g/mol
• Exact Mass: 2120.97
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H32O2.C18H15S.C15H19NO4.C14H20O4.C14H16O.C13H14F6O6S2.C13H24O2.C10H12OS/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;11-9-3-5-10(6-4-9)12-7-1-2-8-12/h13-15H,6-12H2,1-5H3;1-15H;8-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;4-10,15H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;3-6H,1-2,7-8H2/q;+1
• InChIKey: HJSNJZMHTLPAFX-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 322.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.73
LogP ≤ 5	26.65
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': '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-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium (CID 158499614) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium?

The InChIKey is HJSNJZMHTLPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H15S.C15H19NO4.C14H20O4.C14H16O.C13H14F6O6S2.C13H24O2.C10H12OS/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;11-9-3-5-10(6-4-9)12-7-1-2-8-12/h13-15H,6-12H2,1-5H3;1-15H;8-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;4-10,15H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;3-6H,1-2,7-8H2/q;+1;;;;;;.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium has a molecular weight of 2122.73 g/mol, XLogP of 26.65, 28 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;4-(thiolan-1-ium-1-yl)phenol;triphenylsulfanium is sourced from PubChem (CID 158499614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).