tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C138H162F12O21S6 — CID 158320441

About tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 158320441) has the molecular formula C138H162F12O21S6 and a molecular weight of 2577.17 g/mol. Its IUPAC name is tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 158320441
• Molecular Formula: C138H162F12O21S6
• Molecular Weight: 2577.17 g/mol
• Exact Mass: 2574.97
• IUPAC Name: tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: CCC(C)(C)C(=O)OC1CCCc2cc(C)ccc21.CCC(C)(C)C(=O)OC1CCc2ccccc21.CCC(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.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
• InChI: InChI=1S/2C18H15S.C17H24O2.C15H20O2.C14H20O2.2C13H14F6O6S2.3C10H14O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-17(3,4)16(18)19-15-8-6-7-13-11-12(2)9-10-14(13)15;1-4-15(2,3)14(16)17-13-10-9-11-7-5-6-8-12(11)13;1-5-11(3)14(15)16-12(4)13-8-6-10(2)7-9-13;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;3*1-3-8(2)9-4-6-10(11)7-5-9/h2*1-15H;9-11,15H,5-8H2,1-4H3;5-8,13H,4,9-10H2,1-3H3;6-9,11-12H,5H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);3*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;;/p-2
• InChIKey: GOTXUXLNVAQGEA-UHFFFAOYSA-L
• XLogP: 36.48
• TPSA: 340.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2577.17
LogP ≤ 5	36.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 158320441) is tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC1CCCc2cc(C)ccc21.CCC(C)(C)C(=O)OC1CCc2ccccc21.CCC(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.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.

What is the InChIKey of tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is GOTXUXLNVAQGEA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C17H24O2.C15H20O2.C14H20O2.2C13H14F6O6S2.3C10H14O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-17(3,4)16(18)19-15-8-6-7-13-11-12(2)9-10-14(13)15;1-4-15(2,3)14(16)17-13-10-9-11-7-5-6-8-12(11)13;1-5-11(3)14(15)16-12(4)13-8-6-10(2)7-9-13;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;3*1-3-8(2)9-4-6-10(11)7-5-9/h2*1-15H;9-11,15H,5-8H2,1-4H3;5-8,13H,4,9-10H2,1-3H3;6-9,11-12H,5H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);3*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;;/p-2.

What are the key properties of tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2577.17 g/mol, XLogP of 36.48, 38 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(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;1-(4-methylphenyl)ethyl 2-methylbutanoate;(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158320441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).