bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium

C123H153F10IO22S4 — CID 161104591

IUPACbis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium
SMILESCCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H32IO4.C18H16F4O6S.C18H26O2.C18H15S.C13H14F6O6S2.C13H24O2.2C10H14O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-14,16-17H,5-10,15H2,1-4H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11,14H,4-7,12-13H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3/q+1;;;+1;;;;/p-2
InChIKeyUIWMWOZMUSUYMD-UHFFFAOYSA-L
MW2428.71 g/mol
LogP28.86
Rot. Bonds44

About bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium

bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium (PubChem CID 161104591) has the molecular formula C123H153F10IO22S4 and a molecular weight of 2428.71 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium
PubChem CID161104591
Molecular FormulaC123H153F10IO22S4
Molecular Weight2428.71 g/mol
Exact Mass2426.86
IUPAC Namebis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium
SMILESCCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H32IO4.C18H16F4O6S.C18H26O2.C18H15S.C13H14F6O6S2.C13H24O2.2C10H14O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-14,16-17H,5-10,15H2,1-4H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11,14H,4-7,12-13H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3/q+1;;;+1;;;;/p-2
InChIKeyUIWMWOZMUSUYMD-UHFFFAOYSA-L
XLogP28.86
TPSA323.28 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002428.71
LogP ≤ 528.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium (CID 161104591) is bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium is CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium?
The InChIKey is UIWMWOZMUSUYMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32IO4.C18H16F4O6S.C18H26O2.C18H15S.C13H14F6O6S2.C13H24O2.2C10H14O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-14,16-17H,5-10,15H2,1-4H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11,14H,4-7,12-13H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3/q+1;;;+1;;;;/p-2.
What are the key properties of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium?
bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium has a molecular weight of 2428.71 g/mol, XLogP of 28.86, 44 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium is sourced from PubChem (CID 161104591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).