(2-bromo-3-pyridinyl) trifluoromethanesulfonate

C6H3BrF3NO3S — CID 10686062

IUPAC(2-bromo-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccnc1Br)C(F)(F)F
InChIInChI=1S/C6H3BrF3NO3S/c7-5-4(2-1-3-11-5)14-15(12,13)6(8,9)10/h1-3H
InChIKeyDWJIUNKBHIJMPC-UHFFFAOYSA-N
MW306.06 g/mol
LogP2.07
Rot. Bonds2

About (2-bromo-3-pyridinyl) trifluoromethanesulfonate

(2-bromo-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 10686062) has the molecular formula C6H3BrF3NO3S and a molecular weight of 306.06 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) trifluoromethanesulfonate
PubChem CID10686062
Molecular FormulaC6H3BrF3NO3S
Molecular Weight306.06 g/mol
Exact Mass304.90
IUPAC Name(2-bromo-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccnc1Br)C(F)(F)F
InChIInChI=1S/C6H3BrF3NO3S/c7-5-4(2-1-3-11-5)14-15(12,13)6(8,9)10/h1-3H
InChIKeyDWJIUNKBHIJMPC-UHFFFAOYSA-N
XLogP2.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (2-bromo-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-bromo-3-pyridinyl) trifluoromethanesulfonate (CID 10686062) is (2-bromo-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-3-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccnc1Br)C(F)(F)F.
What is the InChIKey of (2-bromo-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is DWJIUNKBHIJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3NO3S/c7-5-4(2-1-3-11-5)14-15(12,13)6(8,9)10/h1-3H.
What are the key properties of (2-bromo-3-pyridinyl) trifluoromethanesulfonate?
(2-bromo-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 306.06 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 10686062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).