(3-bromo-2-pyridinyl) trifluoromethanesulfonate

C6H3BrF3NO3S — CID 132582692

IUPAC(3-bromo-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1Br)C(F)(F)F
InChIInChI=1S/C6H3BrF3NO3S/c7-4-2-1-3-11-5(4)14-15(12,13)6(8,9)10/h1-3H
InChIKeyHMRNAQCLZUYVMX-UHFFFAOYSA-N
MW306.06 g/mol
LogP2.07
Rot. Bonds2

About (3-bromo-2-pyridinyl) trifluoromethanesulfonate

(3-bromo-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 132582692) has the molecular formula C6H3BrF3NO3S and a molecular weight of 306.06 g/mol. Its IUPAC name is (3-bromo-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromo-2-pyridinyl) trifluoromethanesulfonate
PubChem CID132582692
Molecular FormulaC6H3BrF3NO3S
Molecular Weight306.06 g/mol
Exact Mass304.90
IUPAC Name(3-bromo-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1Br)C(F)(F)F
InChIInChI=1S/C6H3BrF3NO3S/c7-4-2-1-3-11-5(4)14-15(12,13)6(8,9)10/h1-3H
InChIKeyHMRNAQCLZUYVMX-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Pyridyl Trifluoromethanesulfonate
CID 3947626
3-Pyridyl Trifluoromethanesulfonate
CID 11031579
Pyridin-2-yl methanesulfonate
CID 269428
2-Bromo-3-pyridyl trifluoromethanesulfonate
CID 10686062
4-Methyl-2-pyridyl Trifluoromethanesulfonate
CID 10857619
3-(Trimethylsilyl)pyridin-2-yl trifluoromethanesulfonate
CID 15062470
3-Bromo-5-chloropyridin-2-yl trifluoromethanesulfonate
CID 138984737
4-Bromo-2-(difluoromethoxy)pyridine
CID 23115974
5-Bromo-2-(trifluoromethoxy)pyridine
CID 45789785
5-Bromo-2-(difluoromethoxy)-3-fluoropyridine
CID 46311531
5-Bromo-2-(difluoromethoxy)pyridine
CID 49853416
3-Bromo-2-(difluoromethoxy)pyridine
CID 71302907

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-bromo-2-pyridinyl) trifluoromethanesulfonate (CID 132582692) is (3-bromo-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-bromo-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-bromo-2-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1ncccc1Br)C(F)(F)F.
What is the InChIKey of (3-bromo-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is HMRNAQCLZUYVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3NO3S/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-bromo-2-pyridinyl) trifluoromethanesulfonate?
(3-bromo-2-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 (3-bromo-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 132582692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).