dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

C60H81F6O4S6+5 — CID 159422089

IUPACdimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2.C16H16F3OS.C12H27S.C8H11S.C3H9S/c1-15-13-19(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;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14H,1-2H3;4-10H,1-3H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q5*+1
InChIKeyLPWUVEIHLBDBJO-UHFFFAOYSA-N
MW1172.69 g/mol
LogP16.92
Rot. Bonds18

About dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 159422089) has the molecular formula C60H81F6O4S6+5 and a molecular weight of 1172.69 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
PubChem CID159422089
Molecular FormulaC60H81F6O4S6+5
Molecular Weight1172.69 g/mol
Exact Mass1171.43
IUPAC Namedimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2.C16H16F3OS.C12H27S.C8H11S.C3H9S/c1-15-13-19(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;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14H,1-2H3;4-10H,1-3H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q5*+1
InChIKeyLPWUVEIHLBDBJO-UHFFFAOYSA-N
XLogP16.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.69
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[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(trifluoromethanesulfonate)
CID 21964928
[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
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21965085
(4-Methoxy-3,5-dimethylphenyl)-dimethylsulfanium;trifluoromethanesulfonate
CID 22251542
Diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23054266
Diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23054285
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The IUPAC name of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (CID 159422089) is dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.
What is the SMILES notation for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The canonical SMILES for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The InChIKey is LPWUVEIHLBDBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O3S2.C16H16F3OS.C12H27S.C8H11S.C3H9S/c1-15-13-19(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;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14H,1-2H3;4-10H,1-3H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q5*+1.
What are the key properties of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 1172.69 g/mol, XLogP of 16.92, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 159422089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).