bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C113H129F11O17S5 — CID 158364048

About bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)

bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 158364048) has the molecular formula C113H129F11O17S5 and a molecular weight of 2128.57 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 158364048
• Molecular Formula: C113H129F11O17S5
• Molecular Weight: 2128.57 g/mol
• Exact Mass: 2126.77
• IUPAC Name: bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: 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(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc(C)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H24O2.2C18H15S.C15H22O2.C13H14F6O6S2.2C10H14O.C9H13F5O5S/c1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;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/h6-15H,5H2,1-4H3;2*1-15H;7-10,12H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18)/q;2*+1;;;;;/p-2
• InChIKey: GTURTEHDBCKAGN-UHFFFAOYSA-L
• XLogP: 30.11
• TPSA: 277.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.57
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 158364048) is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is 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(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc(C)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is GTURTEHDBCKAGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H24O2.2C18H15S.C15H22O2.C13H14F6O6S2.2C10H14O.C9H13F5O5S/c1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;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/h6-15H,5H2,1-4H3;2*1-15H;7-10,12H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18)/q;2*+1;;;;;/p-2.

What are the key properties of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2128.57 g/mol, XLogP of 30.11, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158364048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).