1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

C9H12F4O4S — CID 87402832

IUPAC1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC(O)C1C2
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-4-1-5(6)7(14)3-4/h4-7,14H,1-3H2,(H,15,16,17)
InChIKeyPASVFJXYFXJNGQ-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.51
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (PubChem CID 87402832) has the molecular formula C9H12F4O4S and a molecular weight of 292.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
PubChem CID87402832
Molecular FormulaC9H12F4O4S
Molecular Weight292.25 g/mol
Exact Mass292.04
IUPAC Name1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC(O)C1C2
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-4-1-5(6)7(14)3-4/h4-7,14H,1-3H2,(H,15,16,17)
InChIKeyPASVFJXYFXJNGQ-UHFFFAOYSA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (CID 87402832) is 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC(O)C1C2.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The InChIKey is PASVFJXYFXJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-4-1-5(6)7(14)3-4/h4-7,14H,1-3H2,(H,15,16,17).
What are the key properties of 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid has a molecular weight of 292.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is sourced from PubChem (CID 87402832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).