1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid

C8H13F2NO5S — CID 88872496

IUPAC1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid
SMILESCN1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F2NO5S/c1-11-4-2-6(3-5-11)16-7(12)8(9,10)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyUYALFIUEODVIIO-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.10
Rot. Bonds3

About 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid (PubChem CID 88872496) has the molecular formula C8H13F2NO5S and a molecular weight of 273.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid
PubChem CID88872496
Molecular FormulaC8H13F2NO5S
Molecular Weight273.26 g/mol
Exact Mass273.05
IUPAC Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid
SMILESCN1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F2NO5S/c1-11-4-2-6(3-5-11)16-7(12)8(9,10)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyUYALFIUEODVIIO-UHFFFAOYSA-N
XLogP0.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid (CID 88872496) is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid is CN1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid?
The InChIKey is UYALFIUEODVIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO5S/c1-11-4-2-6(3-5-11)16-7(12)8(9,10)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid has a molecular weight of 273.26 g/mol, XLogP of 0.10, 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-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 88872496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).