[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium

C106H143F6O18S4- — CID 157155154

IUPAC[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OCCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H42O3.C18H15S.C17H32O3.C16H14F4O4S.C11H14F2O6S2.2C10H14O/c1-7-23(5,6)21(25)27-20(16-22(2,3)4)26-9-8-24-13-17-10-18(14-24)12-19(11-17)15-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;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;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-20H,7-16H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;4-8H,3H2,1-2H3,(H,21,22,23);4-8H,3H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3/q;+1;;;;;/p-2
InChIKeyALSHUAQNGDHJFA-UHFFFAOYSA-L
MW1947.55 g/mol
LogP28.09
Rot. Bonds31

About [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium

[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157155154) has the molecular formula C106H143F6O18S4- and a molecular weight of 1947.55 g/mol. Its IUPAC name is [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157155154
Molecular FormulaC106H143F6O18S4-
Molecular Weight1947.55 g/mol
Exact Mass1945.91
IUPAC Name[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OCCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H42O3.C18H15S.C17H32O3.C16H14F4O4S.C11H14F2O6S2.2C10H14O/c1-7-23(5,6)21(25)27-20(16-22(2,3)4)26-9-8-24-13-17-10-18(14-24)12-19(11-17)15-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;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;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-20H,7-16H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;4-8H,3H2,1-2H3,(H,21,22,23);4-8H,3H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3/q;+1;;;;;/p-2
InChIKeyALSHUAQNGDHJFA-UHFFFAOYSA-L
XLogP28.09
TPSA278.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.55
LogP ≤ 528.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157155154) is [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(CC(C)(C)C)OCCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is ALSHUAQNGDHJFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H42O3.C18H15S.C17H32O3.C16H14F4O4S.C11H14F2O6S2.2C10H14O/c1-7-23(5,6)21(25)27-20(16-22(2,3)4)26-9-8-24-13-17-10-18(14-24)12-19(11-17)15-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;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;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-20H,7-16H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;4-8H,3H2,1-2H3,(H,21,22,23);4-8H,3H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3/q;+1;;;;;/p-2.
What are the key properties of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1947.55 g/mol, XLogP of 28.09, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157155154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).