dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium

C88H100F7O4S5+5 — CID 158727076

About dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium

dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium (PubChem CID 158727076) has the molecular formula C88H100F7O4S5+5 and a molecular weight of 1515.08 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium.

Molecular Properties

• Compound Name: dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium
• PubChem CID: 158727076
• Molecular Formula: C88H100F7O4S5+5
• Molecular Weight: 1515.08 g/mol
• Exact Mass: 1513.61
• IUPAC Name: dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium
• SMILES: CCCC[S+](CCCC)CCCC.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C27H26F7OS.C23H23O3S.C18H13S.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;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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;4-15H,16H2,1-3H3;1-13H;4-12H2,1-3H3;3-7H,1-2H3/q5*+1
• InChIKey: IKQHTQTYEJFZDF-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1515.08
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium?

The IUPAC name of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium (CID 158727076) is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium.

What is the SMILES notation for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium?

The canonical SMILES for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium is CCCC[S+](CCCC)CCCC.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium?

The InChIKey is IKQHTQTYEJFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7OS.C23H23O3S.C18H13S.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;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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;4-15H,16H2,1-3H3;1-13H;4-12H2,1-3H3;3-7H,1-2H3/q5*+1.

What are the key properties of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium?

dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium has a molecular weight of 1515.08 g/mol, XLogP of 25.39, 27 rotatable bonds, 0 hydrogen bond donors, and 4 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;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium is sourced from PubChem (CID 158727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).