1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid

C8H10F2O6S — CID 87157582

IUPAC1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11/h6H,1-4H2,(H,13,14,15)
InChIKeyHFHGJIGQYLKKNI-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.52
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid (PubChem CID 87157582) has the molecular formula C8H10F2O6S and a molecular weight of 272.22 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid
PubChem CID87157582
Molecular FormulaC8H10F2O6S
Molecular Weight272.22 g/mol
Exact Mass272.02
IUPAC Name1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11/h6H,1-4H2,(H,13,14,15)
InChIKeyHFHGJIGQYLKKNI-UHFFFAOYSA-N
XLogP0.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.52
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 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid (CID 87157582) is 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid is O=C1CCCCC1OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid?
The InChIKey is HFHGJIGQYLKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11/h6H,1-4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid has a molecular weight of 272.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid is sourced from PubChem (CID 87157582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).