[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C11H16F2O7S — CID 59814224

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCCC1(OC(=O)COC(=O)C(F)(F)SOOO)CCCC1
InChIInChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)18-8(14)7-17-9(15)11(12,13)21-20-19-16/h16H,2-7H2,1H3
InChIKeyDNCUOJXOPZBBFH-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.46
Rot. Bonds8

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59814224) has the molecular formula C11H16F2O7S and a molecular weight of 330.31 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59814224
Molecular FormulaC11H16F2O7S
Molecular Weight330.31 g/mol
Exact Mass330.06
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCCC1(OC(=O)COC(=O)C(F)(F)SOOO)CCCC1
InChIInChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)18-8(14)7-17-9(15)11(12,13)21-20-19-16/h16H,2-7H2,1H3
InChIKeyDNCUOJXOPZBBFH-UHFFFAOYSA-N
XLogP2.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814163
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58937250
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59440593
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59814224) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CCC1(OC(=O)COC(=O)C(F)(F)SOOO)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is DNCUOJXOPZBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)18-8(14)7-17-9(15)11(12,13)21-20-19-16/h16H,2-7H2,1H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 330.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59814224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).