(3-fluoro-2-pyridinyl) trifluoromethanesulfonate

C6H3F4NO3S — CID 70701022

IUPAC(3-fluoro-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1F)C(F)(F)F
InChIInChI=1S/C6H3F4NO3S/c7-4-2-1-3-11-5(4)14-15(12,13)6(8,9)10/h1-3H
InChIKeyOHFMPICYRTVTNH-UHFFFAOYSA-N
MW245.15 g/mol
LogP1.45
Rot. Bonds2

About (3-fluoro-2-pyridinyl) trifluoromethanesulfonate

(3-fluoro-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 70701022) has the molecular formula C6H3F4NO3S and a molecular weight of 245.15 g/mol. Its IUPAC name is (3-fluoro-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluoro-2-pyridinyl) trifluoromethanesulfonate
PubChem CID70701022
Molecular FormulaC6H3F4NO3S
Molecular Weight245.15 g/mol
Exact Mass244.98
IUPAC Name(3-fluoro-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1F)C(F)(F)F
InChIInChI=1S/C6H3F4NO3S/c7-4-2-1-3-11-5(4)14-15(12,13)6(8,9)10/h1-3H
InChIKeyOHFMPICYRTVTNH-UHFFFAOYSA-N
XLogP1.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-fluoro-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-fluoro-2-pyridinyl) trifluoromethanesulfonate (CID 70701022) is (3-fluoro-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-fluoro-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-fluoro-2-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1ncccc1F)C(F)(F)F.
What is the InChIKey of (3-fluoro-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is OHFMPICYRTVTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F4NO3S/c7-4-2-1-3-11-5(4)14-15(12,13)6(8,9)10/h1-3H.
What are the key properties of (3-fluoro-2-pyridinyl) trifluoromethanesulfonate?
(3-fluoro-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 245.15 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 70701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).