[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C15H21F2O7S- — CID 59814241

IUPAC[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CC2CCC1C2
InChIInChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)22-12(18)9-21-13(19)15(16,17)25-24-23-20/h10-11,20H,2-9H2,1H3/p-1
InChIKeyFENFXFHJUYEXFV-UHFFFAOYSA-M
MW383.39 g/mol
LogP2.29
Rot. Bonds10

About [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59814241) has the molecular formula C15H21F2O7S- and a molecular weight of 383.39 g/mol. Its IUPAC name is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59814241
Molecular FormulaC15H21F2O7S-
Molecular Weight383.39 g/mol
Exact Mass383.10
IUPAC Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CC2CCC1C2
InChIInChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)22-12(18)9-21-13(19)15(16,17)25-24-23-20/h10-11,20H,2-9H2,1H3/p-1
InChIKeyFENFXFHJUYEXFV-UHFFFAOYSA-M
XLogP2.29
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.29
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'}

Analyze [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814163
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
[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-[(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-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
[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814183
[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
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
CID 59547577
methane;(2-methyl-2-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2,2-dimethylpropanoate;(2-methyl-2-adamantyl) 3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-2-methylpropanoate;tris([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate);pentakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 165057238
(2-ethoxy-2-oxoethyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59602062

Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59814241) is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is CCCCC1(OC(=O)COC(=O)C(F)(F)SOO[O-])CC2CCC1C2.
What is the InChIKey of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is FENFXFHJUYEXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)22-12(18)9-21-13(19)15(16,17)25-24-23-20/h10-11,20H,2-9H2,1H3/p-1.
What are the key properties of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 383.39 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59814241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).