(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium

C110H113F10NO19S5 — CID 157427100

About (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium (PubChem CID 157427100) has the molecular formula C110H113F10NO19S5 and a molecular weight of 2103.42 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium.

Molecular Properties

• Compound Name: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
• PubChem CID: 157427100
• Molecular Formula: C110H113F10NO19S5
• Molecular Weight: 2103.42 g/mol
• Exact Mass: 2101.64
• IUPAC Name: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
• SMILES: CC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCc1ccc(O)cc1.CCc1ccc(OC(CC23CC4CC(CC(C4)C2)C3)OCCOC2CCCCC2)cc1.CCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCc1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C28H42O3.C18H13OS.C18H15S.C14H10F4O4S.C13H15NO4.C11H10F6O6S2.C8H10O/c1-2-21-8-10-26(11-9-21)31-27(30-13-12-29-25-6-4-3-5-7-25)20-28-17-22-14-23(18-28)16-24(15-22)19-28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-3-5-8(6-4-7)22-13-9(15)11(17)14(23(19,20)21)12(18)10(13)16;1-6(2)11(15)17-9-7-3-8-10(9)18-12(16)13(8,4-7)5-14;1-2-7-3-5-8(6-4-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20;1-2-7-3-5-8(9)6-4-7/h8-11,22-25,27H,2-7,12-20H2,1H3;1-13H;1-15H;3-6H,2H2,1H3,(H,19,20,21);6-10H,3-4H2,1-2H3;3-6H,2H2,1H3,(H,18,19,20);3-6,9H,2H2,1H3/q;2*+1;;;;/p-2
• InChIKey: BQBXGTJYRHGDPO-UHFFFAOYSA-L
• XLogP: 25.41
• TPSA: 300.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.42
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?

The IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium (CID 157427100) is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium.

What is the SMILES notation for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?

The canonical SMILES for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium is CC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCc1ccc(O)cc1.CCc1ccc(OC(CC23CC4CC(CC(C4)C2)C3)OCCOC2CCCCC2)cc1.CCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCc1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?

The InChIKey is BQBXGTJYRHGDPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42O3.C18H13OS.C18H15S.C14H10F4O4S.C13H15NO4.C11H10F6O6S2.C8H10O/c1-2-21-8-10-26(11-9-21)31-27(30-13-12-29-25-6-4-3-5-7-25)20-28-17-22-14-23(18-28)16-24(15-22)19-28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-3-5-8(6-4-7)22-13-9(15)11(17)14(23(19,20)21)12(18)10(13)16;1-6(2)11(15)17-9-7-3-8-10(9)18-12(16)13(8,4-7)5-14;1-2-7-3-5-8(6-4-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20;1-2-7-3-5-8(9)6-4-7/h8-11,22-25,27H,2-7,12-20H2,1H3;1-13H;1-15H;3-6H,2H2,1H3,(H,19,20,21);6-10H,3-4H2,1-2H3;3-6H,2H2,1H3,(H,18,19,20);3-6,9H,2H2,1H3/q;2*+1;;;;/p-2.

What are the key properties of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium has a molecular weight of 2103.42 g/mol, XLogP of 25.41, 28 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;1-[2-(2-cyclohexyloxyethoxy)-2-(4-ethylphenoxy)ethyl]adamantane;4-ethylphenol;3-(4-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-ethylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium is sourced from PubChem (CID 157427100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).