2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C96H131F3O18S2 — CID 159862900

IUPAC2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC2(CC)CC3CCC2C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O.C18H15S.C14H26O2.C13H18O5.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-14(3)16-7-10-18(11-8-16)20-19(5-2)13-15-6-9-17(19)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);7-8,10-11,14-15,17H,4-6,9,12-13H2,1-3H3;1-15H;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3/q;;+1;;;/p-1
InChIKeyNRJIKIBHMAQKFN-UHFFFAOYSA-M
MW1694.21 g/mol
LogP21.37
Rot. Bonds25

About 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159862900) has the molecular formula C96H131F3O18S2 and a molecular weight of 1694.21 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159862900
Molecular FormulaC96H131F3O18S2
Molecular Weight1694.21 g/mol
Exact Mass1692.87
IUPAC Name2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC2(CC)CC3CCC2C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O.C18H15S.C14H26O2.C13H18O5.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-14(3)16-7-10-18(11-8-16)20-19(5-2)13-15-6-9-17(19)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);7-8,10-11,14-15,17H,4-6,9,12-13H2,1-3H3;1-15H;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3/q;;+1;;;/p-1
InChIKeyNRJIKIBHMAQKFN-UHFFFAOYSA-M
XLogP21.37
TPSA253.69 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.21
LogP ≤ 521.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159862900) is 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC2(CC)CC3CCC2C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is NRJIKIBHMAQKFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C19H28O.C18H15S.C14H26O2.C13H18O5.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-14(3)16-7-10-18(11-8-16)20-19(5-2)13-15-6-9-17(19)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);7-8,10-11,14-15,17H,4-6,9,12-13H2,1-3H3;1-15H;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3/q;;+1;;;/p-1.
What are the key properties of 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1694.21 g/mol, XLogP of 21.37, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-2-ethylbicyclo[2.2.1]heptane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159862900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).