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

C10H8F9NO5S — CID 87554705

IUPAC4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H8F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-5-1-3-20(4-2-5)6(21)22/h1H,2-4H2,(H,21,22)
InChIKeyWSRLBSFJHASVGH-UHFFFAOYSA-N
MW425.23 g/mol
LogP3.03
Rot. Bonds5

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

4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87554705) has the molecular formula C10H8F9NO5S and a molecular weight of 425.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87554705
Molecular FormulaC10H8F9NO5S
Molecular Weight425.23 g/mol
Exact Mass425.00
IUPAC Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H8F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-5-1-3-20(4-2-5)6(21)22/h1H,2-4H2,(H,21,22)
InChIKeyWSRLBSFJHASVGH-UHFFFAOYSA-N
XLogP3.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87554705) is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is WSRLBSFJHASVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-5-1-3-20(4-2-5)6(21)22/h1H,2-4H2,(H,21,22).
What are the key properties of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 425.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).