(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C7H9F2O6S- — CID 59349960

IUPAC(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1COCC1OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C7H10F2O6S/c1-4-2-12-3-5(4)13-6(10)7(8,9)16-15-14-11/h4-5,11H,2-3H2,1H3/p-1
InChIKeyIFXJXCDGZOJDCR-UHFFFAOYSA-M
MW259.21 g/mol
LogP0.03
Rot. Bonds5

About (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59349960) has the molecular formula C7H9F2O6S- and a molecular weight of 259.21 g/mol. Its IUPAC name is (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59349960
Molecular FormulaC7H9F2O6S-
Molecular Weight259.21 g/mol
Exact Mass259.01
IUPAC Name(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1COCC1OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C7H10F2O6S/c1-4-2-12-3-5(4)13-6(10)7(8,9)16-15-14-11/h4-5,11H,2-3H2,1H3/p-1
InChIKeyIFXJXCDGZOJDCR-UHFFFAOYSA-M
XLogP0.03
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623349
(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59602123
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623186
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870511
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 59616175
(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
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 59664552
(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
CID 91697691
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558

Frequently Asked Questions

What is the IUPAC name of (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59349960) is (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1COCC1OC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is IFXJXCDGZOJDCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10F2O6S/c1-4-2-12-3-5(4)13-6(10)7(8,9)16-15-14-11/h4-5,11H,2-3H2,1H3/p-1.
What are the key properties of (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 259.21 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59349960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).