1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid

C8H12F2O6S — CID 58021597

IUPAC1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid
SMILESCC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2O6S/c1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15/h2-5H2,1H3,(H,13,14,15)
InChIKeyKHKCKCLOAILHTA-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.77
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid (PubChem CID 58021597) has the molecular formula C8H12F2O6S and a molecular weight of 274.24 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid
PubChem CID58021597
Molecular FormulaC8H12F2O6S
Molecular Weight274.24 g/mol
Exact Mass274.03
IUPAC Name1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid
SMILESCC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2O6S/c1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15/h2-5H2,1H3,(H,13,14,15)
InChIKeyKHKCKCLOAILHTA-UHFFFAOYSA-N
XLogP0.77
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid (CID 58021597) is 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid is CC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid?
The InChIKey is KHKCKCLOAILHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O6S/c1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15/h2-5H2,1H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonic acid has a molecular weight of 274.24 g/mol, XLogP of 0.77, 7 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-(5-oxohexoxy)ethanesulfonic acid is sourced from PubChem (CID 58021597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).