dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

C47H64F7OS3+3 — CID 158469014

About dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (PubChem CID 158469014) has the molecular formula C47H64F7OS3+3 and a molecular weight of 874.22 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.

Molecular Properties

• Compound Name: dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
• PubChem CID: 158469014
• Molecular Formula: C47H64F7OS3+3
• Molecular Weight: 874.22 g/mol
• Exact Mass: 873.40
• IUPAC Name: dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
• SMILES: CCCC[S+](CCCC)CCCC.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H26F7OS.C12H27S.C8H11S/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;4-12H2,1-3H3;3-7H,1-2H3/q3*+1
• InChIKey: HGCQCGNDZQXOPK-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.22
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?

The IUPAC name of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (CID 158469014) is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.

What is the SMILES notation for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?

The canonical SMILES for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is CCCC[S+](CCCC)CCCC.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.

What is the InChIKey of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?

The InChIKey is HGCQCGNDZQXOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7OS.C12H27S.C8H11S/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;4-12H2,1-3H3;3-7H,1-2H3/q3*+1.

What are the key properties of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?

dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium has a molecular weight of 874.22 g/mol, XLogP of 14.71, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is sourced from PubChem (CID 158469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).