disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C17H17F7Na2O15S3 — CID 160708754

IUPACdisodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCOC(=O)C(F)(F)SOOF.O=C(O)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[Na+].[Na+]
InChIInChI=1S/C12H14F2O6S.C3H3F3O4S.C2H2F2O5S.2Na/c13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-8-2(7)3(4,5)11-10-9-6;3-2(4,1(5)6)10-9-8-7;;/h6-8,17H,1-5H2;1H3;7H,(H,5,6);;/q;;;2*+1/p-2
InChIKeyRROOBONATIQBJC-UHFFFAOYSA-L
MW736.47 g/mol
LogP-4.08
Rot. Bonds13

About disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 160708754) has the molecular formula C17H17F7Na2O15S3 and a molecular weight of 736.47 g/mol. Its IUPAC name is disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Namedisodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID160708754
Molecular FormulaC17H17F7Na2O15S3
Molecular Weight736.47 g/mol
Exact Mass735.94
IUPAC Namedisodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCOC(=O)C(F)(F)SOOF.O=C(O)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[Na+].[Na+]
InChIInChI=1S/C12H14F2O6S.C3H3F3O4S.C2H2F2O5S.2Na/c13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-8-2(7)3(4,5)11-10-9-6;3-2(4,1(5)6)10-9-8-7;;/h6-8,17H,1-5H2;1H3;7H,(H,5,6);;/q;;;2*+1/p-2
InChIKeyRROOBONATIQBJC-UHFFFAOYSA-L
XLogP-4.08
TPSA208.47 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.47
LogP ≤ 5-4.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 159264909
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 163736279
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
methane;(2-methyl-2-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2,2-dimethylpropanoate;(2-methyl-2-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2-methylpropanoate;tris([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate);pentakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 165057238
methane;(4-oxo-1-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2,2-dimethylpropanoate;(4-oxo-1-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2-methylpropanoate;bis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate);tetrakis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 160904686
4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
CID 164747417
1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
CID 158013971
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 160708754) is disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is COC(=O)C(F)(F)SOOF.O=C(O)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[Na+].[Na+].
What is the InChIKey of disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is RROOBONATIQBJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14F2O6S.C3H3F3O4S.C2H2F2O5S.2Na/c13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-8-2(7)3(4,5)11-10-9-6;3-2(4,1(5)6)10-9-8-7;;/h6-8,17H,1-5H2;1H3;7H,(H,5,6);;/q;;;2*+1/p-2.
What are the key properties of disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 736.47 g/mol, XLogP of -4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 160708754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).