[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

C129H125F3O11S7+6 — CID 157186420

IUPAC[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
SMILESCCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C48H40O4S2.C21H18F3O3S2.C12H27S/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2*5-32H,1-4H3;3-14H,1-2H3;4-12H2,1-3H3/q2*+2;2*+1
InChIKeyAPEBOKLWJBWKNL-UHFFFAOYSA-N
MW2132.87 g/mol
LogP32.73
Rot. Bonds34

About [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (PubChem CID 157186420) has the molecular formula C129H125F3O11S7+6 and a molecular weight of 2132.87 g/mol. Its IUPAC name is [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
PubChem CID157186420
Molecular FormulaC129H125F3O11S7+6
Molecular Weight2132.87 g/mol
Exact Mass2130.72
IUPAC Name[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
SMILESCCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C48H40O4S2.C21H18F3O3S2.C12H27S/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2*5-32H,1-4H3;3-14H,1-2H3;4-12H2,1-3H3/q2*+2;2*+1
InChIKeyAPEBOKLWJBWKNL-UHFFFAOYSA-N
XLogP32.73
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002132.87
LogP ≤ 532.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium with MolForge

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Related Compounds

dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
CID 159583283
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162205952
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
(3-butanoylphenyl) benzoate
CID 141249962
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The IUPAC name of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (CID 157186420) is [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is CCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The InChIKey is APEBOKLWJBWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H40O4S2.C21H18F3O3S2.C12H27S/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2*5-32H,1-4H3;3-14H,1-2H3;4-12H2,1-3H3/q2*+2;2*+1.
What are the key properties of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium has a molecular weight of 2132.87 g/mol, XLogP of 32.73, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is sourced from PubChem (CID 157186420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).