1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid

C8H10F2O6S — CID 87986554

IUPAC1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
SMILESO=C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-3-1-5(11)2-4-6/h6H,1-4H2,(H,13,14,15)
InChIKeyDDAQFBCSFJGWCE-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.52
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid (PubChem CID 87986554) has the molecular formula C8H10F2O6S and a molecular weight of 272.22 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
PubChem CID87986554
Molecular FormulaC8H10F2O6S
Molecular Weight272.22 g/mol
Exact Mass272.02
IUPAC Name1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
SMILESO=C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-3-1-5(11)2-4-6/h6H,1-4H2,(H,13,14,15)
InChIKeyDDAQFBCSFJGWCE-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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Related Compounds

1,1,3,3,3-Pentafluoro-2-hexanoyloxypropane-1-sulfonate
CID 57603528
1,1,3,3,3-Pentafluoro-2-hexanoyloxypropane-1-sulfonic acid
CID 57603529
2-(4-Cyclohexyloxy-4-oxobutanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57673617
2-(4-Cyclohexyloxy-4-oxobutanoyl)oxy-1,1-difluoroethanesulfonate
CID 57896032
2-(4-Cyclohexyloxy-4-oxobutanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 57896033
1,1-Difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid
CID 58021597
2-Cyclohexyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660422
1,1-Difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid
CID 87157567
1,1,1,2-Tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid
CID 87157574
1,1-Difluoro-2-oxo-2-(2-oxocyclohexyl)oxyethanesulfonic acid
CID 87157582
1,1,1,3,3,3-Hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid
CID 87157586
2,3,3,4,4,4-Hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid
CID 87157606

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid (CID 87986554) is 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid is O=C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid?
The InChIKey is DDAQFBCSFJGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O6S/c9-8(10,17(13,14)15)7(12)16-6-3-1-5(11)2-4-6/h6H,1-4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(4-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-(4-oxocyclohexyl)oxyethanesulfonic acid is sourced from PubChem (CID 87986554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).