2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C13H18F2O7S — CID 87141773

IUPAC2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C13H18F2O7S/c1-2-12(6-8-3-4-9(12)5-8)22-10(16)7-21-11(17)13(14,15)23(18,19)20/h8-9H,2-7H2,1H3,(H,18,19,20)
InChIKeyADAZUPIJDPAIBF-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.52
Rot. Bonds6

About 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87141773) has the molecular formula C13H18F2O7S and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87141773
Molecular FormulaC13H18F2O7S
Molecular Weight356.34 g/mol
Exact Mass356.07
IUPAC Name2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C13H18F2O7S/c1-2-12(6-8-3-4-9(12)5-8)22-10(16)7-21-11(17)13(14,15)23(18,19)20/h8-9H,2-7H2,1H3,(H,18,19,20)
InChIKeyADAZUPIJDPAIBF-UHFFFAOYSA-N
XLogP1.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
2-[2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 58091877
2-[2-(2-Bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 58091909
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
[2-Oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoroacetate
CID 58225765
[2-[(2-Butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225773
[2-[(2-Methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225829
[2-[(2-Ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225999
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445754
[2-[(2-Ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate
CID 59602375
[2-Oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate
CID 59602417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87141773) is 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2.
What is the InChIKey of 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is ADAZUPIJDPAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O7S/c1-2-12(6-8-3-4-9(12)5-8)22-10(16)7-21-11(17)13(14,15)23(18,19)20/h8-9H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).