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

C44H65F3O3S5+4 — CID 159583283

IUPACdimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2.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;1-4-7-10-13(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;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1
InChIKeyMJHDUUINQOSGHL-UHFFFAOYSA-N
MW859.33 g/mol
LogP12.05
Rot. Bonds15

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

dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 159583283) has the molecular formula C44H65F3O3S5+4 and a molecular weight of 859.33 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
PubChem CID159583283
Molecular FormulaC44H65F3O3S5+4
Molecular Weight859.33 g/mol
Exact Mass858.35
IUPAC Namedimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2.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;1-4-7-10-13(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;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1
InChIKeyMJHDUUINQOSGHL-UHFFFAOYSA-N
XLogP12.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.33
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
CID 140669464
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium
CID 87902299
(4-butyl-3,5-dimethylphenyl)-diphenylsulfanium
CID 58205684
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
CID 163815075
[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
CID 157479468
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 175511150
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
The IUPAC name of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (CID 159583283) is dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.
What is the SMILES notation for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
The canonical SMILES for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is CCCC[S+](CCCC)CCCC.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;tributylsulfanium;trimethylsulfanium?
The InChIKey is MJHDUUINQOSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O3S2.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;1-4-7-10-13(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;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1.
What are the key properties of dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 859.33 g/mol, XLogP of 12.05, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 159583283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).