dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)

C51H68F4O12S4 — CID 159264909

About dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)

dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate) (PubChem CID 159264909) has the molecular formula C51H68F4O12S4 and a molecular weight of 1077.35 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate).

Molecular Properties

• Compound Name: dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
• PubChem CID: 159264909
• Molecular Formula: C51H68F4O12S4
• Molecular Weight: 1077.35 g/mol
• Exact Mass: 1076.35
• IUPAC Name: dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
• SMILES: CC.CC.CC.C[S+](C)c1ccccc1.C[S+](c1ccccc1)c1ccccc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2
• InChI: InChI=1S/C13H13S.2C12H14F2O6S.C8H11S.3C2H6/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-9(2)8-6-4-3-5-7-8;3*1-2/h2-11H,1H3;2*6-8,17H,1-5H2;3-7H,1-2H3;3*1-2H3/q+1;;;+1;;;/p-2
• InChIKey: KWZBKEFUXZHPHK-UHFFFAOYSA-L
• XLogP: 10.64
• TPSA: 169.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.35
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)?

The IUPAC name of dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate) (CID 159264909) is dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate).

What is the SMILES notation for dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)?

The canonical SMILES for dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate) is CC.CC.CC.C[S+](C)c1ccccc1.C[S+](c1ccccc1)c1ccccc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.

What is the InChIKey of dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)?

The InChIKey is KWZBKEFUXZHPHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13S.2C12H14F2O6S.C8H11S.3C2H6/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-9(2)8-6-4-3-5-7-8;3*1-2/h2-11H,1H3;2*6-8,17H,1-5H2;3-7H,1-2H3;3*1-2H3/q+1;;;+1;;;/p-2.

What are the key properties of dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)?

dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate) has a molecular weight of 1077.35 g/mol, XLogP of 10.64, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate) is sourced from PubChem (CID 159264909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).