bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium

C85H116F15NO19S7 — CID 158036627

IUPACbis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium
SMILESCCC(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.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C14H14F9NO7S3.C13H14F6O6S2.2C13H24O2.2C10H14O.2C6H6S/c1-3-8(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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3,(H,24,27,28);4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H
InChIKeyFHVDSERIBUDQLW-UHFFFAOYSA-N
MW1965.29 g/mol
LogP22.75
Rot. Bonds29

About bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium

bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium (PubChem CID 158036627) has the molecular formula C85H116F15NO19S7 and a molecular weight of 1965.29 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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium
PubChem CID158036627
Molecular FormulaC85H116F15NO19S7
Molecular Weight1965.29 g/mol
Exact Mass1963.59
IUPAC Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium
SMILESCCC(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.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C14H14F9NO7S3.C13H14F6O6S2.2C13H24O2.2C10H14O.2C6H6S/c1-3-8(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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3,(H,24,27,28);4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H
InChIKeyFHVDSERIBUDQLW-UHFFFAOYSA-N
XLogP22.75
TPSA323.63 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.29
LogP ≤ 522.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium with MolForge

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123474972
1-Butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-butan-2-ylphenyl) acetate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium
CID 157555759
4-Butan-2-ylphenol;[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
CID 157794855
4-Butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
CID 158030259
Bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 158106544
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;tris(4-butan-2-ylphenol);[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 158196737
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
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
3-(4-Butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 158555129
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
4-Butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158947108
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

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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium (CID 158036627) is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium.
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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium is 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.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium?
The InChIKey is FHVDSERIBUDQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9NO7S3.C13H14F6O6S2.2C13H24O2.2C10H14O.2C6H6S/c1-3-8(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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3,(H,24,27,28);4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H.
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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium?
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium has a molecular weight of 1965.29 g/mol, XLogP of 22.75, 29 rotatable bonds, 2 hydrogen bond donors, and 19 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;N-[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,1-trifluoromethanesulfonimidate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);phenylsulfanium is sourced from PubChem (CID 158036627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).