sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C5H4F2NNaO5S — CID 58870511

IUPACsodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESN#CCCOC(=O)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C5H5F2NO5S.Na/c6-5(7,14-13-12-10)4(9)11-3-1-2-8;/h10H,1,3H2;/q;+1/p-1
InChIKeyAPDSWOAUSOGKDN-UHFFFAOYSA-M
MW251.14 g/mol
LogP-3.09
Rot. Bonds6

About sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 58870511) has the molecular formula C5H4F2NNaO5S and a molecular weight of 251.14 g/mol. Its IUPAC name is sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Namesodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID58870511
Molecular FormulaC5H4F2NNaO5S
Molecular Weight251.14 g/mol
Exact Mass250.97
IUPAC Namesodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESN#CCCOC(=O)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C5H5F2NO5S.Na/c6-5(7,14-13-12-10)4(9)11-3-1-2-8;/h10H,1,3H2;/q;+1/p-1
InChIKeyAPDSWOAUSOGKDN-UHFFFAOYSA-M
XLogP-3.09
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 5-3.09
H-Bond Donors ≤ 50
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 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
CID 130219597
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
2-cyanoethyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 163174545
2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 71672357
2-cyanoethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 71672658
2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
CID 150676508
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
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
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59349960

Frequently Asked Questions

What is the IUPAC name of sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 58870511) is sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is N#CCCOC(=O)C(F)(F)SOO[O-].[Na+].
What is the InChIKey of sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is APDSWOAUSOGKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F2NO5S.Na/c6-5(7,14-13-12-10)4(9)11-3-1-2-8;/h10H,1,3H2;/q;+1/p-1.
What are the key properties of sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 251.14 g/mol, XLogP of -3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 58870511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).