[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C14H20F2O7S — CID 59814172

IUPAC[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCCCC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2
InChIInChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)21-11(17)8-20-12(18)14(15,16)24-23-22-19/h9-10,19H,2-8H2,1H3
InChIKeyOEODFTMZLBXGAQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.09
Rot. Bonds9

About [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59814172) has the molecular formula C14H20F2O7S and a molecular weight of 370.37 g/mol. Its IUPAC name is [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59814172
Molecular FormulaC14H20F2O7S
Molecular Weight370.37 g/mol
Exact Mass370.09
IUPAC Name[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCCCC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2
InChIInChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)21-11(17)8-20-12(18)14(15,16)24-23-22-19/h9-10,19H,2-8H2,1H3
InChIKeyOEODFTMZLBXGAQ-UHFFFAOYSA-N
XLogP3.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.09
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-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814241
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
[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
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
CID 59547577
[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-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 91079491
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[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-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-fluoro-2-methylpropanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158287818

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59814172) is [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CCCC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2.
What is the InChIKey of [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is OEODFTMZLBXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)21-11(17)8-20-12(18)14(15,16)24-23-22-19/h9-10,19H,2-8H2,1H3.
What are the key properties of [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 370.37 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59814172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).