4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C98H126F18N2O17S8 — CID 159044797

About 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 159044797) has the molecular formula C98H126F18N2O17S8 and a molecular weight of 2202.58 g/mol. Its IUPAC name is 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 159044797
• Molecular Formula: C98H126F18N2O17S8
• Molecular Weight: 2202.58 g/mol
• Exact Mass: 2200.65
• IUPAC Name: 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(c1ccccc1)C(C)C.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.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.C16H24O2.2C14H13F9NO7S3.C10H14O.8CH4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-16(4,5)15(17)18-14(12(2)3)13-10-8-7-9-11-13;2*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;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h2*1-15H;7-12,14H,6H2,1-5H3;2*4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;8*1H4/q2*+1;;2*-1
• InChIKey: JWNCGWKGYJAVQT-UHFFFAOYSA-N
• XLogP: 30.49
• TPSA: 298.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.58
LogP ≤ 5	30.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 159044797) is 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(c1ccccc1)C(C)C.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.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 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is JWNCGWKGYJAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C16H24O2.2C14H13F9NO7S3.C10H14O.8CH4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-16(4,5)15(17)18-14(12(2)3)13-10-8-7-9-11-13;2*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;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h2*1-15H;7-12,14H,6H2,1-5H3;2*4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;8*1H4/q2*+1;;2*-1;;;;;;;;;.

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

4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2202.58 g/mol, XLogP of 30.49, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159044797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).