2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

C11H16F2O6S — CID 58091909

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O6S/c12-11(13,20(15,16)17)6-19-10(14)5-18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16,17)
InChIKeyLZTFYPMPUIYZPF-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.22
Rot. Bonds6

About 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58091909) has the molecular formula C11H16F2O6S and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID58091909
Molecular FormulaC11H16F2O6S
Molecular Weight314.31 g/mol
Exact Mass314.06
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O6S/c12-11(13,20(15,16)17)6-19-10(14)5-18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16,17)
InChIKeyLZTFYPMPUIYZPF-UHFFFAOYSA-N
XLogP1.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (CID 58091909) is 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is O=C(COC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is LZTFYPMPUIYZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O6S/c12-11(13,20(15,16)17)6-19-10(14)5-18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16,17).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 314.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58091909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).