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

C99H134F2N3O24S2Zn+ — CID 160989838

IUPACzinc;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
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ncccc1O.O=C([O-])c1ccnc([N+](=O)[O-])c1.[Zn+2].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C16H24O3.C13H18O5.C11H15NO3.C9H16F2O5S.C6H4N2O4.C6H12O2.Zn/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-11(2,3)10(14)15-9-8(13)6-5-7-12-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;9-6(10)4-1-2-7-5(3-4)8(11)12;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-15H;8-11H,7H2,1-6H3;6-10H,4-5H2,1-3H3;5-7,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;;+2/p-2
InChIKeyTULYBLWTCBDVHE-UHFFFAOYSA-L
MW1917.68 g/mol
LogP19.33
Rot. Bonds26

About 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

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 (PubChem CID 160989838) has the molecular formula C99H134F2N3O24S2Zn+ and a molecular weight of 1917.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namezinc;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
PubChem CID160989838
Molecular FormulaC99H134F2N3O24S2Zn+
Molecular Weight1917.68 g/mol
Exact Mass1914.81
IUPAC Namezinc;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
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ncccc1O.O=C([O-])c1ccnc([N+](=O)[O-])c1.[Zn+2].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C16H24O3.C13H18O5.C11H15NO3.C9H16F2O5S.C6H4N2O4.C6H12O2.Zn/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-11(2,3)10(14)15-9-8(13)6-5-7-12-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;9-6(10)4-1-2-7-5(3-4)8(11)12;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-15H;8-11H,7H2,1-6H3;6-10H,4-5H2,1-3H3;5-7,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;;+2/p-2
InChIKeyTULYBLWTCBDVHE-UHFFFAOYSA-L
XLogP19.33
TPSA400.04 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.68
LogP ≤ 519.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 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-(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
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;N-(3-hydroxy-2-pyridinyl)-2,2-dimethylbutanamide;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 160560360
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ncccc1O.O=C([O-])c1ccnc([N+](=O)[O-])c1.[Zn+2].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is TULYBLWTCBDVHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32O2.C18H15S.C16H24O3.C13H18O5.C11H15NO3.C9H16F2O5S.C6H4N2O4.C6H12O2.Zn/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-11(2,3)10(14)15-9-8(13)6-5-7-12-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;9-6(10)4-1-2-7-5(3-4)8(11)12;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-15H;8-11H,7H2,1-6H3;6-10H,4-5H2,1-3H3;5-7,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15);1-3H,(H,9,10);4H2,1-3H3,(H,7,8);/q;+1;;;;;;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 1917.68 g/mol, XLogP of 19.33, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160989838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).