4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C8H11F2NO5S — CID 89411818

IUPAC4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(F)(F)S(=O)(=O)OC1=CCN(C(=O)O)CC1
InChIInChI=1S/C8H11F2NO5S/c1-8(9,10)17(14,15)16-6-2-4-11(5-3-6)7(12)13/h2H,3-5H2,1H3,(H,12,13)
InChIKeyZDFUCLHPSGTPHO-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.21
Rot. Bonds3

About 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 89411818) has the molecular formula C8H11F2NO5S and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID89411818
Molecular FormulaC8H11F2NO5S
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(F)(F)S(=O)(=O)OC1=CCN(C(=O)O)CC1
InChIInChI=1S/C8H11F2NO5S/c1-8(9,10)17(14,15)16-6-2-4-11(5-3-6)7(12)13/h2H,3-5H2,1H3,(H,12,13)
InChIKeyZDFUCLHPSGTPHO-UHFFFAOYSA-N
XLogP1.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 89411818) is 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(F)(F)S(=O)(=O)OC1=CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is ZDFUCLHPSGTPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO5S/c1-8(9,10)17(14,15)16-6-2-4-11(5-3-6)7(12)13/h2H,3-5H2,1H3,(H,12,13).
What are the key properties of 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 89411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).