bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C173H206F10O21S4 — CID 159367582

About bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 159367582) has the molecular formula C173H206F10O21S4 and a molecular weight of 2939.78 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 159367582
• Molecular Formula: C173H206F10O21S4
• Molecular Weight: 2939.78 g/mol
• Exact Mass: 2937.38
• IUPAC Name: bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.3C15H22O2.3C14H14.C12H16O3.2C10H14O.2C9H13F5O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*1-15H;3*7-11H,6H2,1-5H3;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q2*+1;;;;;;;;;;;/p-2
• InChIKey: LJICWASTAATVIB-UHFFFAOYSA-L
• XLogP: 46.83
• TPSA: 332.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2939.78
LogP ≤ 5	46.83
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 159367582) is bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is LJICWASTAATVIB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.3C15H22O2.3C14H14.C12H16O3.2C10H14O.2C9H13F5O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*1-15H;3*7-11H,6H2,1-5H3;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q2*+1;;;;;;;;;;;/p-2.

What are the key properties of bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2939.78 g/mol, XLogP of 46.83, 32 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159367582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).