1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid

C7H11F2NO5S — CID 89393960

IUPAC1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
SMILESO=C(OC1CCNCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)6(11)15-5-1-3-10-4-2-5/h5,10H,1-4H2,(H,12,13,14)
InChIKeyDWKLPPHFMYOWBB-UHFFFAOYSA-N
MW259.23 g/mol
LogP-0.24
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid

1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid (PubChem CID 89393960) has the molecular formula C7H11F2NO5S and a molecular weight of 259.23 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
PubChem CID89393960
Molecular FormulaC7H11F2NO5S
Molecular Weight259.23 g/mol
Exact Mass259.03
IUPAC Name1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
SMILESO=C(OC1CCNCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)6(11)15-5-1-3-10-4-2-5/h5,10H,1-4H2,(H,12,13,14)
InChIKeyDWKLPPHFMYOWBB-UHFFFAOYSA-N
XLogP-0.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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-piperidin-4-yloxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid (CID 89393960) is 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid is O=C(OC1CCNCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid?
The InChIKey is DWKLPPHFMYOWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)6(11)15-5-1-3-10-4-2-5/h5,10H,1-4H2,(H,12,13,14).
What are the key properties of 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid has a molecular weight of 259.23 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid is sourced from PubChem (CID 89393960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).