1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid

C11H14F2O8S — CID 58091850

IUPAC1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1O2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F2O8S/c12-11(13,22(16,17)18)5-20-9(14)4-19-10(15)7-3-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,16,17,18)
InChIKeyMQPVOJBIKKKIFW-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.12
Rot. Bonds6

About 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid (PubChem CID 58091850) has the molecular formula C11H14F2O8S and a molecular weight of 344.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
PubChem CID58091850
Molecular FormulaC11H14F2O8S
Molecular Weight344.29 g/mol
Exact Mass344.04
IUPAC Name1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1O2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F2O8S/c12-11(13,22(16,17)18)5-20-9(14)4-19-10(15)7-3-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,16,17,18)
InChIKeyMQPVOJBIKKKIFW-UHFFFAOYSA-N
XLogP0.12
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935223
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 126663970
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
CID 121404214
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935228
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
2-(2,4-diethylcyclopentyl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59912499

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid (CID 58091850) is 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid is O=C(COC(=O)C1CC2CCC1O2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid?
The InChIKey is MQPVOJBIKKKIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O8S/c12-11(13,22(16,17)18)5-20-9(14)4-19-10(15)7-3-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid has a molecular weight of 344.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).