sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C10H17F2NaO6S — CID 58870513

IUPACsodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCCCCCCCO)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C10H18F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;/h13,15H,1-8H2;/q;+1/p-1
InChIKeyCLFPMJKPPFXKOQ-UHFFFAOYSA-M
MW326.29 g/mol
LogP-1.67
Rot. Bonds12

About sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 58870513) has the molecular formula C10H17F2NaO6S and a molecular weight of 326.29 g/mol. Its IUPAC name is sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Namesodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID58870513
Molecular FormulaC10H17F2NaO6S
Molecular Weight326.29 g/mol
Exact Mass326.06
IUPAC Namesodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCCCCCCCO)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C10H18F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;/h13,15H,1-8H2;/q;+1/p-1
InChIKeyCLFPMJKPPFXKOQ-UHFFFAOYSA-M
XLogP-1.67
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870511
ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
CID 158336630
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
3-hydroxybutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-hydroxybutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-hydroxy-2,2-dimethylpropyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;6-hydroxyhexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-hydroxy-2-(hydroxymethyl)propyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-hydroxy-2-methylpropyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-(3-hydroxypropoxy)propyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-hydroxypropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-hydroxypropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 161358770
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
[2-(2-cyanoethoxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-cyclopentyloxy-2-oxoethyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-ethoxy-2-oxoethyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-(2-hydroxyethoxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-(8-hydroxyoctoxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-icosoxy-2-oxoethyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-(2-methoxyethoxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-oxo-2-undecoxyethyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 158438854
6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
CID 142342576
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623286
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814163
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623444

Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 58870513) is sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCCCCCCCCO)C(F)(F)SOO[O-].[Na+].
What is the InChIKey of sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is CLFPMJKPPFXKOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;/h13,15H,1-8H2;/q;+1/p-1.
What are the key properties of sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 326.29 g/mol, XLogP of -1.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 58870513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).