bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium

C114H156F8IO19S6- — CID 158150912

IUPACbis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C19H17S.C18H23OS.C15H18F4O6S.C14H16F4O6S.2C10H14O3S.8CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h7-14H,1-6H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q3*+1;;;;;;;;;;;;/p-4
InChIKeyFVCDQJZXYLQLHX-UHFFFAOYSA-J
MW2301.77 g/mol
LogP26.99
Rot. Bonds31

About bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium

bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium (PubChem CID 158150912) has the molecular formula C114H156F8IO19S6- and a molecular weight of 2301.77 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium
PubChem CID158150912
Molecular FormulaC114H156F8IO19S6-
Molecular Weight2301.77 g/mol
Exact Mass2299.85
IUPAC Namebis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C19H17S.C18H23OS.C15H18F4O6S.C14H16F4O6S.2C10H14O3S.8CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h7-14H,1-6H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q3*+1;;;;;;;;;;;;/p-4
InChIKeyFVCDQJZXYLQLHX-UHFFFAOYSA-J
XLogP26.99
TPSA309.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002301.77
LogP ≤ 526.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium with MolForge

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Related Compounds

4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159911260
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium
CID 162019932
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-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)
CID 158102371
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
CID 159257111
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
butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
CID 158595110
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167667476
4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 159966980

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium (CID 158150912) is bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium is C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is FVCDQJZXYLQLHX-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H26I.C19H17S.C18H23OS.C15H18F4O6S.C14H16F4O6S.2C10H14O3S.8CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h7-14H,1-6H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q3*+1;;;;;;;;;;;;/p-4.
What are the key properties of bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium?
bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 2301.77 g/mol, XLogP of 26.99, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158150912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).