2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

C110H173F6NO19S3 — CID 158089022

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (PubChem CID 158089022) has the molecular formula C110H173F6NO19S3 and a molecular weight of 2023.77 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
• PubChem CID: 158089022
• Molecular Formula: C110H173F6NO19S3
• Molecular Weight: 2023.77 g/mol
• Exact Mass: 2022.17
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H32O2.C18H15S.C17H16F6O6S2.C17H21NO6.C16H26O3.C13H24O2.10CH4/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;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;;;;;;;;;;/h13-15H,6-12H2,1-5H3;1-15H;4-10H,3H2,1-2H3,(H,24,25,26);9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;10*1H4/q;+1;;;;;;;;;;;;;;/p-1
• InChIKey: FNWFWJODKQRMRD-UHFFFAOYSA-M
• XLogP: 28.62
• TPSA: 302.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.77
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (CID 158089022) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The InChIKey is FNWFWJODKQRMRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O2.C18H15S.C17H16F6O6S2.C17H21NO6.C16H26O3.C13H24O2.10CH4/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;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;;;;;;;;;;/h13-15H,6-12H2,1-5H3;1-15H;4-10H,3H2,1-2H3,(H,24,25,26);9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;10*1H4/q;+1;;;;;;;;;;;;;;/p-1.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium has a molecular weight of 2023.77 g/mol, XLogP of 28.62, 27 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium is sourced from PubChem (CID 158089022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).