[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C12H16F2O7S — CID 59814235

IUPAC[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2
InChIInChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)19-9(15)6-18-10(16)12(13,14)22-21-20-17/h7-8,17H,2-6H2,1H3
InChIKeyJYVVOFLHTPVBBX-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.31
Rot. Bonds7

About [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59814235) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59814235
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2
InChIInChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)19-9(15)6-18-10(16)12(13,14)22-21-20-17/h7-8,17H,2-6H2,1H3
InChIKeyJYVVOFLHTPVBBX-UHFFFAOYSA-N
XLogP2.31
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.31
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-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814241
[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
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 71196222
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59440593
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58870521

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59814235) is [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CC1(OC(=O)COC(=O)C(F)(F)SOOO)CC2CCC1C2.
What is the InChIKey of [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is JYVVOFLHTPVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)19-9(15)6-18-10(16)12(13,14)22-21-20-17/h7-8,17H,2-6H2,1H3.
What are the key properties of [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 342.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59814235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).