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'}

Analyze 1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
CID 89040641
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
dipiperidin-4-yl carbonate
CID 129132812
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1,1,1,3,3,3-hexafluoro-2-(4-hydroxycyclohexyl)oxycarbonylpropane-2-sulfonic acid
CID 89394832
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
ethane;piperidin-4-yl acetate
CID 144574283
1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
CID 88927312

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).