bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)

C153H209F17O23S8 — CID 157261977

IUPACbis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC1CCc2ccccc21.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C15H20O2.C15H22O2.2C13H14F6O6S2.2C10H14O.C9H13F5O5S.14CH4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)17-13-10-9-11-7-5-6-8-12(11)13;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;;;/h3*1-15H;5-8,13H,4,9-10H2,1-3H3;7-10,12H,6H2,1-5H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);14*1H4/q3*+1;;;;;;;;;;;;;;;;;;;;;/p-3
InChIKeyAXOJZZABUWUQQT-UHFFFAOYSA-K
MW2995.83 g/mol
LogP45.34
Rot. Bonds41

About bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)

bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) (PubChem CID 157261977) has the molecular formula C153H209F17O23S8 and a molecular weight of 2995.83 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)
PubChem CID157261977
Molecular FormulaC153H209F17O23S8
Molecular Weight2995.83 g/mol
Exact Mass2993.27
IUPAC Namebis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC1CCc2ccccc21.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C15H20O2.C15H22O2.2C13H14F6O6S2.2C10H14O.C9H13F5O5S.14CH4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)17-13-10-9-11-7-5-6-8-12(11)13;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;;;/h3*1-15H;5-8,13H,4,9-10H2,1-3H3;7-10,12H,6H2,1-5H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);14*1H4/q3*+1;;;;;;;;;;;;;;;;;;;;;/p-3
InChIKeyAXOJZZABUWUQQT-UHFFFAOYSA-K
XLogP45.34
TPSA377.70 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002995.83
LogP ≤ 545.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The IUPAC name of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) (CID 157261977) is bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium).
What is the SMILES notation for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The canonical SMILES for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC1CCc2ccccc21.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The InChIKey is AXOJZZABUWUQQT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C15H20O2.C15H22O2.2C13H14F6O6S2.2C10H14O.C9H13F5O5S.14CH4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)17-13-10-9-11-7-5-6-8-12(11)13;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;;;/h3*1-15H;5-8,13H,4,9-10H2,1-3H3;7-10,12H,6H2,1-5H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);14*1H4/q3*+1;;;;;;;;;;;;;;;;;;;;;/p-3.
What are the key properties of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) has a molecular weight of 2995.83 g/mol, XLogP of 45.34, 41 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 157261977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).