bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)

C120H174F11NO20S6 — CID 158804974

About bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)

bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium) (PubChem CID 158804974) has the molecular formula C120H174F11NO20S6 and a molecular weight of 2352.08 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)
• PubChem CID: 158804974
• Molecular Formula: C120H174F11NO20S6
• Molecular Weight: 2352.08 g/mol
• Exact Mass: 2350.08
• IUPAC Name: bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].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)[N-]S(=O)(=O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C14H13F9NO7S3.2C14H20O2.C10H16F2O7S.2C10H14O.12CH4/c2*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)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;2*1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h2*1-15H;4-8H,3H2,1-2H3;2*6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;-1;;;;;;;;;;;;;;;;;/p-1
• InChIKey: ITYPJRXBMRJRQO-UHFFFAOYSA-M
• XLogP: 35.39
• TPSA: 328.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.08
LogP ≤ 5	35.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium) (CID 158804974) is bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium) is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].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)[N-]S(=O)(=O)C(F)(F)F)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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)?

The InChIKey is ITYPJRXBMRJRQO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C14H13F9NO7S3.2C14H20O2.C10H16F2O7S.2C10H14O.12CH4/c2*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)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;2*1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h2*1-15H;4-8H,3H2,1-2H3;2*6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;-1;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium)?

bis(4-butan-2-ylphenol);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium) has a molecular weight of 2352.08 g/mol, XLogP of 35.39, 35 rotatable bonds, 2 hydrogen bond donors, and 20 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;bis(1-phenylethyl 2,2-dimethylbutanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 158804974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).