1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C131H154F6O17S4 — CID 159535461

IUPAC1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(F)(F)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15OS.C18H15S.C17H18F2O3S.C16H14F4O4S.C16H26O2.C15H24O.C10H16O4.2C10H14O/c1-20-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)17(18,19)15-8-10-16(11-9-15)23(20,21)22;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9/h2-13H,1H3;1-15H;4-12H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,21,22,23);8-12,15H,7H2,1-6H3;8-12H,6-7H2,1-5H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;/p-2
InChIKeyMDNIUOLVRMTSSA-UHFFFAOYSA-L
MW2242.91 g/mol
LogP35.68
Rot. Bonds32

About 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159535461) has the molecular formula C131H154F6O17S4 and a molecular weight of 2242.91 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159535461
Molecular FormulaC131H154F6O17S4
Molecular Weight2242.91 g/mol
Exact Mass2241.00
IUPAC Name1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(F)(F)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15OS.C18H15S.C17H18F2O3S.C16H14F4O4S.C16H26O2.C15H24O.C10H16O4.2C10H14O/c1-20-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)17(18,19)15-8-10-16(11-9-15)23(20,21)22;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9/h2-13H,1H3;1-15H;4-12H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,21,22,23);8-12,15H,7H2,1-6H3;8-12H,6-7H2,1-5H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;/p-2
InChIKeyMDNIUOLVRMTSSA-UHFFFAOYSA-L
XLogP35.68
TPSA253.61 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.91
LogP ≤ 535.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
4-(6-butan-2-ylnaphthalen-2-yl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethoxy]benzenesulfonate;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(2-methylphenyl)sulfanium
CID 158198528
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate
CID 160886583
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis((4-phenylphenyl) 2,2-dimethylbutanoate);triphenylsulfanium
CID 158545473
4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
CID 160809288
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-(2-methylbutan-2-yl)phenol;5-phenyldibenzothiophen-5-ium;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium
CID 159090067
bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;methane;1-phenylethyl 2,2-dimethylbutanoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 158104046
4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159535461) is 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(F)(F)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is MDNIUOLVRMTSSA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15OS.C18H15S.C17H18F2O3S.C16H14F4O4S.C16H26O2.C15H24O.C10H16O4.2C10H14O/c1-20-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)17(18,19)15-8-10-16(11-9-15)23(20,21)22;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9/h2-13H,1H3;1-15H;4-12H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,21,22,23);8-12,15H,7H2,1-6H3;8-12H,6-7H2,1-5H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2242.91 g/mol, XLogP of 35.68, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159535461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).