1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

C110H150F6O15S3 — CID 159180526

IUPAC1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H34O2.C20H32O3.C18H28O2.C18H15S.C13H14F6O6S2.2C10H14O/c1-6-16(2)17-12-14-19(15-13-17)23-20(21(3,4)5)22-18-10-8-7-9-11-18;1-4-16(2)18-10-12-20(13-11-18)23-17(3)21-14-15-22-19-8-6-5-7-9-19;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;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)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h12-16,18,20H,6-11H2,1-5H3;10-13,16-17,19H,4-9,14-15H2,1-3H3;10-15,17H,4-9H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1
InChIKeyKMVFPEOVJPVGKA-UHFFFAOYSA-M
MW1922.58 g/mol
LogP30.73
Rot. Bonds36

About 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 159180526) has the molecular formula C110H150F6O15S3 and a molecular weight of 1922.58 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID159180526
Molecular FormulaC110H150F6O15S3
Molecular Weight1922.58 g/mol
Exact Mass1921.00
IUPAC Name1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H34O2.C20H32O3.C18H28O2.C18H15S.C13H14F6O6S2.2C10H14O/c1-6-16(2)17-12-14-19(15-13-17)23-20(21(3,4)5)22-18-10-8-7-9-11-18;1-4-16(2)18-10-12-20(13-11-18)23-17(3)21-14-15-22-19-8-6-5-7-9-19;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;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)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h12-16,18,20H,6-11H2,1-5H3;10-13,16-17,19H,4-9,14-15H2,1-3H3;10-15,17H,4-9H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1
InChIKeyKMVFPEOVJPVGKA-UHFFFAOYSA-M
XLogP30.73
TPSA205.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001922.58
LogP ≤ 530.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
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
1-Ethenyl-4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-[1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]phenoxy]cyclobutyl]oxyphenyl]benzene
CID 57957232
1-Ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene
CID 57957236
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58133162
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
1-[4-[4-[1-[4-(4-Ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 59399905

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (CID 159180526) is 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)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-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is KMVFPEOVJPVGKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O2.C20H32O3.C18H28O2.C18H15S.C13H14F6O6S2.2C10H14O/c1-6-16(2)17-12-14-19(15-13-17)23-20(21(3,4)5)22-18-10-8-7-9-11-18;1-4-16(2)18-10-12-20(13-11-18)23-17(3)21-14-15-22-19-8-6-5-7-9-19;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;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)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h12-16,18,20H,6-11H2,1-5H3;10-13,16-17,19H,4-9,14-15H2,1-3H3;10-15,17H,4-9H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 1922.58 g/mol, XLogP of 30.73, 36 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 159180526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).