(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)

C77H82F4O12S4 — CID 158504021

IUPAC(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)
SMILESC.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O6S.2C18H15S.C13H18F2O6S.C7H8.CH4/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;1-7-5-3-2-4-6-7;/h2-5,14-15,24H,6-12H2,1H3;2*1-15H;8-9,17-18H,1-7H2;2-6H,1H3;1H4/q;2*+1;;;/p-2
InChIKeyHKGDCGQMFDPWCQ-UHFFFAOYSA-L
MW1403.75 g/mol
LogP17.24
Rot. Bonds20

About (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)

(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) (PubChem CID 158504021) has the molecular formula C77H82F4O12S4 and a molecular weight of 1403.75 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium).

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)
PubChem CID158504021
Molecular FormulaC77H82F4O12S4
Molecular Weight1403.75 g/mol
Exact Mass1402.46
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)
SMILESC.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O6S.2C18H15S.C13H18F2O6S.C7H8.CH4/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;1-7-5-3-2-4-6-7;/h2-5,14-15,24H,6-12H2,1H3;2*1-15H;8-9,17-18H,1-7H2;2-6H,1H3;1H4/q;2*+1;;;/p-2
InChIKeyHKGDCGQMFDPWCQ-UHFFFAOYSA-L
XLogP17.24
TPSA165.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.75
LogP ≤ 517.24
H-Bond Donors ≤ 51
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'}

Analyze (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) with MolForge

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Related Compounds

[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
[3-(4-Methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59171084
[3-(4-Methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59171085
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-[4-[(Z)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenyl]pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 89023071
1-[4-[3-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2,3-dimethylpentan-2-yl]oxyphenyl]-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 89574404
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 157251321
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;tris(4-methylphenyl)sulfanium
CID 157535862
4-Butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3,5-tris(methoxymethyl)benzene;(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;(3-ethyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157855645
1-Butan-2-yl-4-(1-cyclohexyloxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)ethoxy]benzene;1-butan-2-yl-4-[ethoxy-(1-methylcyclohexyl)methoxy]benzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-oxomethanesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 157884992
4-Butan-2-ylphenol;2-[6-(4-butan-2-ylphenoxy)hexoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157932562
Sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride
CID 158036859

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) (CID 158504021) is (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium).
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) is C.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)?
The InChIKey is HKGDCGQMFDPWCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H24F2O6S.2C18H15S.C13H18F2O6S.C7H8.CH4/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;1-7-5-3-2-4-6-7;/h2-5,14-15,24H,6-12H2,1H3;2*1-15H;8-9,17-18H,1-7H2;2-6H,1H3;1H4/q;2*+1;;;/p-2.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium)?
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) has a molecular weight of 1403.75 g/mol, XLogP of 17.24, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;bis(triphenylsulfanium) is sourced from PubChem (CID 158504021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).