bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C112H165F6O15S4+ — CID 157183932

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2cc(OC)ccc21.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)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O2S.C18H15S.C17H24O3.C13H14F6O6S2.C13H24O2.2C10H14O.10CH4/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-17(2,3)16(18)20-15-8-6-7-12-11-13(19-4)9-10-14(12)15;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;1-5-12(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;;;;;;;;;;/h4-15H,1-3H3;1-15H;9-11,15H,5-8H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;10*1H4/q2*+1;;;;;;;;;;;;;;;/p-1
InChIKeyAOWUBMKDQHEFLB-UHFFFAOYSA-M
MW1993.79 g/mol
LogP33.08
Rot. Bonds28

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157183932) has the molecular formula C112H165F6O15S4+ and a molecular weight of 1993.79 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157183932
Molecular FormulaC112H165F6O15S4+
Molecular Weight1993.79 g/mol
Exact Mass1992.09
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2cc(OC)ccc21.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)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O2S.C18H15S.C17H24O3.C13H14F6O6S2.C13H24O2.2C10H14O.10CH4/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-17(2,3)16(18)20-15-8-6-7-12-11-13(19-4)9-10-14(12)15;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;1-5-12(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;;;;;;;;;;/h4-15H,1-3H3;1-15H;9-11,15H,5-8H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;10*1H4/q2*+1;;;;;;;;;;;;;;;/p-1
InChIKeyAOWUBMKDQHEFLB-UHFFFAOYSA-M
XLogP33.08
TPSA221.32 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.79
LogP ≤ 533.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Related Compounds

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
bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157333661
(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 58030996
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159592653
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane
CID 160516608
sodium;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylprop-2-enoate;bis(4-ethenylphenol);bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(4-ethenylphenyl) acetate;(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate;bis(triphenylsulfanium)
CID 159201174
(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
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
CID 161226234
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tetrakis(triphenylsulfanium)
CID 162072939
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
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

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157183932) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2cc(OC)ccc21.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)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AOWUBMKDQHEFLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O2S.C18H15S.C17H24O3.C13H14F6O6S2.C13H24O2.2C10H14O.10CH4/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-17(2,3)16(18)20-15-8-6-7-12-11-13(19-4)9-10-14(12)15;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;1-5-12(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;;;;;;;;;;/h4-15H,1-3H3;1-15H;9-11,15H,5-8H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;10*1H4/q2*+1;;;;;;;;;;;;;;;/p-1.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1993.79 g/mol, XLogP of 33.08, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157183932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).