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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium

C111H187F10O19S5- — CID 159368765

IUPAC1-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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H22O.C13H14F6O6S2.C12H14F4O6S2.2C10H20O2.2C10H14O.14CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;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;1-3-8(2)9-4-6-10(7-5-9)22-24(20,21)12(15,16)11(13,14)23(17,18)19;2*1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h1-15H;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,17,18,19);2*7H2,1-6H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyLJLUHKLFHQHZBD-UHFFFAOYSA-L
MW2176.01 g/mol
LogP35.32
Rot. Bonds29

About 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium

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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium (PubChem CID 159368765) has the molecular formula C111H187F10O19S5- and a molecular weight of 2176.01 g/mol. Its IUPAC name is 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium.

Molecular Properties

Compound Name1-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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium
PubChem CID159368765
Molecular FormulaC111H187F10O19S5-
Molecular Weight2176.01 g/mol
Exact Mass2174.21
IUPAC Name1-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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H22O.C13H14F6O6S2.C12H14F4O6S2.2C10H20O2.2C10H14O.14CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;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;1-3-8(2)9-4-6-10(7-5-9)22-24(20,21)12(15,16)11(13,14)23(17,18)19;2*1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h1-15H;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,17,18,19);2*7H2,1-6H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyLJLUHKLFHQHZBD-UHFFFAOYSA-L
XLogP35.32
TPSA303.43 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.01
LogP ≤ 535.32
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'}

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Related Compounds

4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 20651921
3-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid
CID 54392647
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589
1-[4-[4-[2-[4-[4-(4-Ethylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57925324
[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
Disodium;2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
CID 58185852
2-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185853
Disodium;5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonate
CID 58185865
5-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzenesulfonic acid
CID 58185866
4-[4-[4-[4-[2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
CID 58835464

Frequently Asked Questions

What is the IUPAC name of 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium?
The IUPAC name of 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium (CID 159368765) is 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium.
What is the SMILES notation for 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium?
The canonical SMILES for 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium?
The InChIKey is LJLUHKLFHQHZBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15S.C14H22O.C13H14F6O6S2.C12H14F4O6S2.2C10H20O2.2C10H14O.14CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;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;1-3-8(2)9-4-6-10(7-5-9)22-24(20,21)12(15,16)11(13,14)23(17,18)19;2*1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h1-15H;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,17,18,19);2*7H2,1-6H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-2.
What are the key properties of 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium?
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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium has a molecular weight of 2176.01 g/mol, XLogP of 35.32, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;bis(tert-butyl 2,2-dimethylbutanoate);methane;triphenylsulfanium is sourced from PubChem (CID 159368765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).