(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate

C9H8F3NO4S — CID 90914079

IUPAC(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1[nH]ccc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(15,16)17-6-3-4-13-8(14)7(6)5-1-2-5/h3-5H,1-2H2,(H,13,14)
InChIKeyGDKDSVXGYWTRDC-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.48
Rot. Bonds3

About (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate

(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 90914079) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID90914079
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1[nH]ccc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(15,16)17-6-3-4-13-8(14)7(6)5-1-2-5/h3-5H,1-2H2,(H,13,14)
InChIKeyGDKDSVXGYWTRDC-UHFFFAOYSA-N
XLogP1.48
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate (CID 90914079) is (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate is O=c1[nH]ccc(OS(=O)(=O)C(F)(F)F)c1C1CC1.
What is the InChIKey of (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is GDKDSVXGYWTRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-9(11,12)18(15,16)17-6-3-4-13-8(14)7(6)5-1-2-5/h3-5H,1-2H2,(H,13,14).
What are the key properties of (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate?
(3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 283.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-2-oxo-1H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90914079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).