cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium

C60H81F6O4S6+5 — CID 159324992

About cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium

cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 159324992) has the molecular formula C60H81F6O4S6+5 and a molecular weight of 1172.69 g/mol. Its IUPAC name is cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

• Compound Name: cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
• PubChem CID: 159324992
• Molecular Formula: C60H81F6O4S6+5
• Molecular Weight: 1172.69 g/mol
• Exact Mass: 1171.43
• IUPAC Name: cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
• SMILES: CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](C2=C=CC=CC2)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
• InChI: 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;4-6,9-10H,7H2,1-3H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q5*+1
• InChIKey: LEGAUYJMOYOQOK-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.69
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?

The IUPAC name of cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (CID 159324992) is cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.

What is the SMILES notation for cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?

The canonical SMILES for cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](C2=C=CC=CC2)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 cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?

The InChIKey is LEGAUYJMOYOQOK-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;4-6,9-10H,7H2,1-3H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q5*+1.

What are the key properties of cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?

cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 1172.69 g/mol, XLogP of 16.86, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,2,4-trien-1-yl-(4-methoxy-3,5-dimethylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 159324992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).