2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C84H121F3O20S2 — CID 159509150

IUPAC2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C(C)CCC1C.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)OC1COC2C(OCOCC(C)(C)C)COC12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H32O6.C18H15S.C15H28O2.C13H18O5/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;1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(5,6)13(16)17-15(8-2)11(3)9-10-12(15)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);12-15H,7-11H2,1-6H3;1-15H;11-12H,7-10H2,1-6H3;6-10H,4-5H2,1-3H3/q;;+1;;/p-1
InChIKeyMAJMHNJMFUTIEY-UHFFFAOYSA-M
MW1572.00 g/mol
LogP15.87
Rot. Bonds24

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159509150) has the molecular formula C84H121F3O20S2 and a molecular weight of 1572.00 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159509150
Molecular FormulaC84H121F3O20S2
Molecular Weight1572.00 g/mol
Exact Mass1570.78
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C(C)CCC1C.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)OC1COC2C(OCOCC(C)(C)C)COC12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H32O6.C18H15S.C15H28O2.C13H18O5/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;1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(5,6)13(16)17-15(8-2)11(3)9-10-12(15)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);12-15H,7-11H2,1-6H3;1-15H;11-12H,7-10H2,1-6H3;6-10H,4-5H2,1-3H3/q;;+1;;/p-1
InChIKeyMAJMHNJMFUTIEY-UHFFFAOYSA-M
XLogP15.87
TPSA261.15 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.00
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159509150) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(CC)C(C)CCC1C.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)OC1COC2C(OCOCC(C)(C)C)COC12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is MAJMHNJMFUTIEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H32O6.C18H15S.C15H28O2.C13H18O5/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;1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(5,6)13(16)17-15(8-2)11(3)9-10-12(15)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);12-15H,7-11H2,1-6H3;1-15H;11-12H,7-10H2,1-6H3;6-10H,4-5H2,1-3H3/q;;+1;;/p-1.
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1572.00 g/mol, XLogP of 15.87, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate;(1-ethyl-2,5-dimethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159509150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).