1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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

C96H160F2O22S2 — CID 159167337

IUPAC1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H22O6.C16H26O3.C10H16O4.C8H12F2O7S.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,13,14,15);10*1H4/q;+1;;;;;;;;;;;;;;/p-1
InChIKeyKLFVSILUMRJMEP-UHFFFAOYSA-M
MW1768.44 g/mol
LogP21.72
Rot. Bonds24

About 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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

1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 (PubChem CID 159167337) has the molecular formula C96H160F2O22S2 and a molecular weight of 1768.44 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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
PubChem CID159167337
Molecular FormulaC96H160F2O22S2
Molecular Weight1768.44 g/mol
Exact Mass1767.08
IUPAC Name1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H22O6.C16H26O3.C10H16O4.C8H12F2O7S.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,13,14,15);10*1H4/q;+1;;;;;;;;;;;;;;/p-1
InChIKeyKLFVSILUMRJMEP-UHFFFAOYSA-M
XLogP21.72
TPSA314.13 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.44
LogP ≤ 521.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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?
The IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 159167337) is 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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.
What is the SMILES notation for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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?
The canonical SMILES for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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?
The InChIKey is KLFVSILUMRJMEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O2.C18H15S.C16H22O6.C16H26O3.C10H16O4.C8H12F2O7S.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,13,14,15);10*1H4/q;+1;;;;;;;;;;;;;;/p-1.
What are the key properties of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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?
1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 has a molecular weight of 1768.44 g/mol, XLogP of 21.72, 24 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-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 is sourced from PubChem (CID 159167337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).