[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C14H21F2O7S- — CID 59814163

IUPAC[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CCCCC1
InChIInChI=1S/C14H22F2O7S/c1-2-3-7-13(8-5-4-6-9-13)21-11(17)10-20-12(18)14(15,16)24-23-22-19/h19H,2-10H2,1H3/p-1
InChIKeyIEBXAIKKEORUQC-UHFFFAOYSA-M
MW371.38 g/mol
LogP2.43
Rot. Bonds10

About [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59814163) has the molecular formula C14H21F2O7S- and a molecular weight of 371.38 g/mol. Its IUPAC name is [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59814163
Molecular FormulaC14H21F2O7S-
Molecular Weight371.38 g/mol
Exact Mass371.10
IUPAC Name[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CCCCC1
InChIInChI=1S/C14H22F2O7S/c1-2-3-7-13(8-5-4-6-9-13)21-11(17)10-20-12(18)14(15,16)24-23-22-19/h19H,2-10H2,1H3/p-1
InChIKeyIEBXAIKKEORUQC-UHFFFAOYSA-M
XLogP2.43
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
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-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814241
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoroacetate
CID 58225766
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272
[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate
CID 123271127
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
(1-pentylcyclohexyl) butanoate
CID 101311537
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoropropanoate;[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate;[2-oxo-2-(1-propylcyclohexyl)oxyethyl] 2,2-difluoropropanoate;[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-difluoropropanoate
CID 162105988
(2-ethoxy-2-oxoethyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59602062

Frequently Asked Questions

What is the IUPAC name of [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59814163) is [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is CCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CCCCC1.
What is the InChIKey of [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is IEBXAIKKEORUQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22F2O7S/c1-2-3-7-13(8-5-4-6-9-13)21-11(17)10-20-12(18)14(15,16)24-23-22-19/h19H,2-10H2,1H3/p-1.
What are the key properties of [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 371.38 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59814163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).