bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium

C103H116F8N2O22S8 — CID 158984078

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21O2S.C19H24O5S.C19H17S.C18H14OS.C14H21F6NO7S2.C12H21F2NO7S2/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h4-15H,1-3H3;5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);2-15H,1H3;1-14H;9H,4-8H2,1-3H3,(H,25,26,27);9H,4-8H2,1-3H3,(H,19,20,21)/q+1;;+1;;;/p-2
InChIKeyJPIURSKQTJVHSQ-UHFFFAOYSA-L
MW2142.57 g/mol
LogP21.62
Rot. Bonds34

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium (PubChem CID 158984078) has the molecular formula C103H116F8N2O22S8 and a molecular weight of 2142.57 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
PubChem CID158984078
Molecular FormulaC103H116F8N2O22S8
Molecular Weight2142.57 g/mol
Exact Mass2140.57
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21O2S.C19H24O5S.C19H17S.C18H14OS.C14H21F6NO7S2.C12H21F2NO7S2/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h4-15H,1-3H3;5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);2-15H,1H3;1-14H;9H,4-8H2,1-3H3,(H,25,26,27);9H,4-8H2,1-3H3,(H,19,20,21)/q+1;;+1;;;/p-2
InChIKeyJPIURSKQTJVHSQ-UHFFFAOYSA-L
XLogP21.62
TPSA356.11 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.57
LogP ≤ 521.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-Adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1lambda6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium
CID 157149242
[1-(2-Bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157167573
Butane-2-sulfonic acid;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;butyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid);tris(methyl 2,2-dimethylbutanoate);(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate;tetrabutylazanium;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157974253
[2-(1-Adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 158171334
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
[3-(1-Adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium
CID 158293469
Bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium
CID 158350067
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium
CID 158413057
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)
CID 158669208
Tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
CID 158925759
[2-(1-Adamantyl)-1-methoxyethyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 159228452
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;tetrakis(triphenylsulfanium)
CID 159922059

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium (CID 158984078) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium is CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is JPIURSKQTJVHSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21O2S.C19H24O5S.C19H17S.C18H14OS.C14H21F6NO7S2.C12H21F2NO7S2/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27;1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h4-15H,1-3H3;5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);2-15H,1H3;1-14H;9H,4-8H2,1-3H3,(H,25,26,27);9H,4-8H2,1-3H3,(H,19,20,21)/q+1;;+1;;;/p-2.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 2142.57 g/mol, XLogP of 21.62, 34 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158984078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).