2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate

C113H108F6O24S7 — CID 159311631

IUPAC2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
SMILESCC(=O)OCC(=O)[O-].Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OCCOC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/4C18H14FS.C15H22O7S.C13H18F2O5S.C9H10O8S.C4H6O4/c4*19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;16-13(9-23(18,19)20)21-1-2-22-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;1-3(5)8-2-4(6)7/h4*1-14H;10-12H,1-9H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-4,6-8H,1-2H2,(H,12,13,14);2H2,1H3,(H,6,7)/q4*+1;;;;/p-4
InChIKeyLCPWETRFZLVCFV-UHFFFAOYSA-J
MW2188.54 g/mol
LogP18.86
Rot. Bonds27

About 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate

2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate (PubChem CID 159311631) has the molecular formula C113H108F6O24S7 and a molecular weight of 2188.54 g/mol. Its IUPAC name is 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate.

Molecular Properties

Compound Name2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
PubChem CID159311631
Molecular FormulaC113H108F6O24S7
Molecular Weight2188.54 g/mol
Exact Mass2186.52
IUPAC Name2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
SMILESCC(=O)OCC(=O)[O-].Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OCCOC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/4C18H14FS.C15H22O7S.C13H18F2O5S.C9H10O8S.C4H6O4/c4*19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;16-13(9-23(18,19)20)21-1-2-22-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;1-3(5)8-2-4(6)7/h4*1-14H;10-12H,1-9H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-4,6-8H,1-2H2,(H,12,13,14);2H2,1H3,(H,6,7)/q4*+1;;;;/p-4
InChIKeyLCPWETRFZLVCFV-UHFFFAOYSA-J
XLogP18.86
TPSA378.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002188.54
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate with MolForge

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Related Compounds

2-(2,2-Dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157099435
CID 157136466
CID 157136466
[1-(4-Tert-butylcyclohexyl)cyclopentyl] 2,2-dimethylbutanoate;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;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157443775
2-[[3-(2,2-Dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 157589109
6-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;1-O-[1,4-bis(1-adamantylmethoxy)-1,4-dioxobutan-2-yl] 3-O-(2,2,3,3-tetrafluoropentyl) adamantane-1,3-dicarboxylate;bis(triphenylsulfanium)
CID 157730431
Bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157771066
Methyl formate;2-methyl-3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonate;2-methyl-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-1-sulfonate;2-methyl-3-oxo-3-(1,1,1-trifluorobutan-2-yloxy)propane-1-sulfonate;2-methyl-3-oxo-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypropane-1-sulfonate;2-methyl-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonate;pentakis(triphenylsulfanium)
CID 157954847
1,1-Difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158137997
2-[2-(1-Adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;octakis(triphenylsulfanium)
CID 158203968
Bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium
CID 158583971
2-[(3-Acetyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;heptakis(triphenylsulfanium)
CID 158590012
2-[(3-Acetyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethanesulfonate;2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;heptakis(triphenylsulfanium)
CID 158640684

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate?
The IUPAC name of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate (CID 159311631) is 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate.
What is the SMILES notation for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate?
The canonical SMILES for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate is CC(=O)OCC(=O)[O-].Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OCCOC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate?
The InChIKey is LCPWETRFZLVCFV-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H14FS.C15H22O7S.C13H18F2O5S.C9H10O8S.C4H6O4/c4*19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;16-13(9-23(18,19)20)21-1-2-22-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;1-3(5)8-2-4(6)7/h4*1-14H;10-12H,1-9H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-4,6-8H,1-2H2,(H,12,13,14);2H2,1H3,(H,6,7)/q4*+1;;;;/p-4.
What are the key properties of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate?
2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate has a molecular weight of 2188.54 g/mol, XLogP of 18.86, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-2-oxoethanesulfonate;tetrakis((3-fluorophenyl)-diphenylsulfanium);2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate is sourced from PubChem (CID 159311631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).