2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C173H216F8O24S6 — CID 160825211

IUPAC2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(CC(C)(C)C)OCC(C)(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(Cc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H34O2.2C18H15S.C17H16F4O3S.C17H34O3.C17H25O2S.C16H14F4O4S.C16H18O4S.C14H20O4.2C10H14O/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)11-6-4-10(5-7-11)8-12-13(18)15(20)17(25(22,23)24)16(21)14(12)19;1-10-17(8,9)14(18)20-13(11-15(2,3)4)19-12-16(5,6)7;1-17(2,3)16(20-11-5-6-12-20)15(18)13-7-9-14(19-4)10-8-13;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;2*1-3-8(2)9-4-6-10(11)7-5-9/h14-16H,6-13H2,1-5H3;2*1-15H;4-7,9H,3,8H2,1-2H3,(H,22,23,24);13H,10-12H2,1-9H3;7-10,16H,5-6,11-12H2,1-4H3;4-8H,3H2,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,17,18,19);7-11H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;2*+1;;;+1;;;;;/p-3
InChIKeySGBKATQDTLIEAH-UHFFFAOYSA-K
MW3023.99 g/mol
LogP43.74
Rot. Bonds43

About 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 160825211) has the molecular formula C173H216F8O24S6 and a molecular weight of 3023.99 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
PubChem CID160825211
Molecular FormulaC173H216F8O24S6
Molecular Weight3023.99 g/mol
Exact Mass3021.39
IUPAC Name2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(CC(C)(C)C)OCC(C)(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(Cc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H34O2.2C18H15S.C17H16F4O3S.C17H34O3.C17H25O2S.C16H14F4O4S.C16H18O4S.C14H20O4.2C10H14O/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)11-6-4-10(5-7-11)8-12-13(18)15(20)17(25(22,23)24)16(21)14(12)19;1-10-17(8,9)14(18)20-13(11-15(2,3)4)19-12-16(5,6)7;1-17(2,3)16(20-11-5-6-12-20)15(18)13-7-9-14(19-4)10-8-13;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;2*1-3-8(2)9-4-6-10(11)7-5-9/h14-16H,6-13H2,1-5H3;2*1-15H;4-7,9H,3,8H2,1-2H3,(H,22,23,24);13H,10-12H2,1-9H3;7-10,16H,5-6,11-12H2,1-4H3;4-8H,3H2,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,17,18,19);7-11H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;2*+1;;;+1;;;;;/p-3
InChIKeySGBKATQDTLIEAH-UHFFFAOYSA-K
XLogP43.74
TPSA371.25 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003023.99
LogP ≤ 543.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 160825211) is 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(CC(C)(C)C)OCC(C)(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(Cc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The InChIKey is SGBKATQDTLIEAH-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H34O2.2C18H15S.C17H16F4O3S.C17H34O3.C17H25O2S.C16H14F4O4S.C16H18O4S.C14H20O4.2C10H14O/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)11-6-4-10(5-7-11)8-12-13(18)15(20)17(25(22,23)24)16(21)14(12)19;1-10-17(8,9)14(18)20-13(11-15(2,3)4)19-12-16(5,6)7;1-17(2,3)16(20-11-5-6-12-20)15(18)13-7-9-14(19-4)10-8-13;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;2*1-3-8(2)9-4-6-10(11)7-5-9/h14-16H,6-13H2,1-5H3;2*1-15H;4-7,9H,3,8H2,1-2H3,(H,22,23,24);13H,10-12H2,1-9H3;7-10,16H,5-6,11-12H2,1-4H3;4-8H,3H2,1-2H3,(H,21,22,23);4-12H,3H2,1-2H3,(H,17,18,19);7-11H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;2*+1;;;+1;;;;;/p-3.
What are the key properties of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 3023.99 g/mol, XLogP of 43.74, 43 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)benzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(2,2-dimethylpropoxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 160825211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).