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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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).