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

C51H68F4O12S4 — CID 159264909

IUPACdimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
SMILESCC.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
InChIInChI=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
InChIKeyKWZBKEFUXZHPHK-UHFFFAOYSA-L
MW1077.35 g/mol
LogP10.64
Rot. Bonds13

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 Namedimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
PubChem CID159264909
Molecular FormulaC51H68F4O12S4
Molecular Weight1077.35 g/mol
Exact Mass1076.35
IUPAC Namedimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
SMILESCC.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
InChIInChI=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
InChIKeyKWZBKEFUXZHPHK-UHFFFAOYSA-L
XLogP10.64
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.35
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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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).