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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C120H158F18N2O19S8 — CID 158199401

IUPAC4-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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.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
InChIInChI=1S/C20H24O2.2C18H15S.C16H24O2.2C14H13F9NO7S3.C10H14O.10CH4/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;1-6-16(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;;;;;;;;;;/h6-15H,5H2,1-4H3;2*1-15H;7-12,14H,6H2,1-5H3;2*4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;10*1H4/q;2*+1;;2*-1;;;;;;;;;;;
InChIKeyGASZIMMDPJUYPL-UHFFFAOYSA-N
MW2531.08 g/mol
LogP37.15
Rot. Bonds38

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;1-(4-phenylphenyl)ethyl 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 158199401) has the molecular formula C120H158F18N2O19S8 and a molecular weight of 2531.08 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
PubChem CID158199401
Molecular FormulaC120H158F18N2O19S8
Molecular Weight2531.08 g/mol
Exact Mass2528.89
IUPAC Name4-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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.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
InChIInChI=1S/C20H24O2.2C18H15S.C16H24O2.2C14H13F9NO7S3.C10H14O.10CH4/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;1-6-16(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;;;;;;;;;;/h6-15H,5H2,1-4H3;2*1-15H;7-12,14H,6H2,1-5H3;2*4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;10*1H4/q;2*+1;;2*-1;;;;;;;;;;;
InChIKeyGASZIMMDPJUYPL-UHFFFAOYSA-N
XLogP37.15
TPSA324.33 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002531.08
LogP ≤ 537.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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'}

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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;1-(4-phenylphenyl)ethyl 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 158199401) 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;1-(4-phenylphenyl)ethyl 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;1-(4-phenylphenyl)ethyl 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The InChIKey is GASZIMMDPJUYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2.2C18H15S.C16H24O2.2C14H13F9NO7S3.C10H14O.10CH4/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;1-6-16(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;;;;;;;;;;/h6-15H,5H2,1-4H3;2*1-15H;7-12,14H,6H2,1-5H3;2*4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;10*1H4/q;2*+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;1-(4-phenylphenyl)ethyl 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2531.08 g/mol, XLogP of 37.15, 38 rotatable bonds, 1 hydrogen bond donors, and 19 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;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).