magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C84H108F4MgNO20S2+ — CID 162093319

IUPACmagnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.O=C([O-])c1ccnc(F)c1.[Mg+2].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H32O2.C18H13OS.C13H18O5.C12H16O3.C9H15F3O5S.C6H4FNO2.C6H12O2.Mg/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(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;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;7-5-3-4(6(9)10)1-2-8-5;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,4-5H2,1-3H3,(H,14,15,16);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;+2/p-2
InChIKeyYJEJXCNDFVXXJK-UHFFFAOYSA-L
MW1616.21 g/mol
LogP15.64
Rot. Bonds19

About magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 162093319) has the molecular formula C84H108F4MgNO20S2+ and a molecular weight of 1616.21 g/mol. Its IUPAC name is magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Namemagnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID162093319
Molecular FormulaC84H108F4MgNO20S2+
Molecular Weight1616.21 g/mol
Exact Mass1614.67
IUPAC Namemagnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.O=C([O-])c1ccnc(F)c1.[Mg+2].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H32O2.C18H13OS.C13H18O5.C12H16O3.C9H15F3O5S.C6H4FNO2.C6H12O2.Mg/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(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;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;7-5-3-4(6(9)10)1-2-8-5;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,4-5H2,1-3H3,(H,14,15,16);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;+2/p-2
InChIKeyYJEJXCNDFVXXJK-UHFFFAOYSA-L
XLogP15.64
TPSA317.71 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.21
LogP ≤ 515.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium with MolForge

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Related Compounds

Magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;pyridine-4-carboxylate
CID 157895564
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-2-pyridinyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158614589
1-Butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158699252
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 159807127
1-Butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-2-pyridinyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159912147
ZINC;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-2-pyridinyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;2-nitropyridine-4-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160989838
2-Butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-2-pyridinyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 161842788

Frequently Asked Questions

What is the IUPAC name of magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The IUPAC name of magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 162093319) is magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.O=C([O-])c1ccnc(F)c1.[Mg+2].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is YJEJXCNDFVXXJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32O2.C18H13OS.C13H18O5.C12H16O3.C9H15F3O5S.C6H4FNO2.C6H12O2.Mg/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(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;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;7-5-3-4(6(9)10)1-2-8-5;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,4-5H2,1-3H3,(H,14,15,16);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;+2/p-2.
What are the key properties of magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1616.21 g/mol, XLogP of 15.64, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-fluoropyridine-4-carboxylate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 162093319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).