[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium

C123H111F9O30S10-2 — CID 159511055

IUPAC[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium
SMILESC[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(SOO[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H57O6S3.C48H42O15S3.C18H15S.3CHF3O3S/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;49-62-63-64-46-19-13-43(14-20-46)59-28-25-56-40-7-1-34(2-8-40)37-31-38(35-3-9-41(10-4-35)57-26-29-60-44-15-21-47(22-16-44)65(50,51)52)33-39(32-37)36-5-11-42(12-6-36)58-27-30-61-45-17-23-48(24-18-45)66(53,54)55;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1(3,4)8(5,6)7/h7-30,37-39H,31-36H2,1-6H3;1-24,31-33,49H,25-30H2,(H,50,51,52)(H,53,54,55);1-15H;3*(H,5,6,7)/q+3;;+1;;;/p-6
InChIKeyMAPMHGCYSBCGIS-UHFFFAOYSA-H
MW2560.86 g/mol
LogP24.81
Rot. Bonds47

About [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium

[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium (PubChem CID 159511055) has the molecular formula C123H111F9O30S10-2 and a molecular weight of 2560.86 g/mol. Its IUPAC name is [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium
PubChem CID159511055
Molecular FormulaC123H111F9O30S10-2
Molecular Weight2560.86 g/mol
Exact Mass2558.42
IUPAC Name[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium
SMILESC[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(SOO[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H57O6S3.C48H42O15S3.C18H15S.3CHF3O3S/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;49-62-63-64-46-19-13-43(14-20-46)59-28-25-56-40-7-1-34(2-8-40)37-31-38(35-3-9-41(10-4-35)57-26-29-60-44-15-21-47(22-16-44)65(50,51)52)33-39(32-37)36-5-11-42(12-6-36)58-27-30-61-45-17-23-48(24-18-45)66(53,54)55;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1(3,4)8(5,6)7/h7-30,37-39H,31-36H2,1-6H3;1-24,31-33,49H,25-30H2,(H,50,51,52)(H,53,54,55);1-15H;3*(H,5,6,7)/q+3;;+1;;;/p-6
InChIKeyMAPMHGCYSBCGIS-UHFFFAOYSA-H
XLogP24.81
TPSA438.28 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.86
LogP ≤ 524.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 23557757
1-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
CID 23575469
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 53787001
2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 57616584

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium?
The IUPAC name of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium (CID 159511055) is [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium.
What is the SMILES notation for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium?
The canonical SMILES for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium is C[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(SOO[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium?
The InChIKey is MAPMHGCYSBCGIS-UHFFFAOYSA-H. The full InChI is InChI=1S/C54H57O6S3.C48H42O15S3.C18H15S.3CHF3O3S/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;49-62-63-64-46-19-13-43(14-20-46)59-28-25-56-40-7-1-34(2-8-40)37-31-38(35-3-9-41(10-4-35)57-26-29-60-44-15-21-47(22-16-44)65(50,51)52)33-39(32-37)36-5-11-42(12-6-36)58-27-30-61-45-17-23-48(24-18-45)66(53,54)55;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1(3,4)8(5,6)7/h7-30,37-39H,31-36H2,1-6H3;1-24,31-33,49H,25-30H2,(H,50,51,52)(H,53,54,55);1-15H;3*(H,5,6,7)/q+3;;+1;;;/p-6.
What are the key properties of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium?
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium has a molecular weight of 2560.86 g/mol, XLogP of 24.81, 47 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;4-[2-[4-[3-[4-[2-(4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate;tris(trifluoromethanesulfonate);triphenylsulfanium is sourced from PubChem (CID 159511055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).