pyridin-2-yl trifluoromethanesulfonate

C6H4F3NO3S — CID 3947626

IUPACpyridin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccn1)C(F)(F)F
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H
InChIKeyCOLRMVLTWJTLFJ-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.31
Rot. Bonds2

About pyridin-2-yl trifluoromethanesulfonate

pyridin-2-yl trifluoromethanesulfonate (PubChem CID 3947626) has the molecular formula C6H4F3NO3S and a molecular weight of 227.16 g/mol. Its IUPAC name is pyridin-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyridin-2-yl trifluoromethanesulfonate
PubChem CID3947626
Molecular FormulaC6H4F3NO3S
Molecular Weight227.16 g/mol
Exact Mass226.99
IUPAC Namepyridin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccn1)C(F)(F)F
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H
InChIKeyCOLRMVLTWJTLFJ-UHFFFAOYSA-N
XLogP1.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.31
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-(Difluoromethoxy)pyridine-3-sulfonyl chloride
CID 139300692
3-Pyridyl Trifluoromethanesulfonate
CID 11031579
Oxathiino[6,5-b]pyridine 2,2-dioxide
CID 162032669
Pyridin-2-yl methanesulfonate
CID 269428
5-Fluoro-2-methoxypyridine
CID 2783175
2-Bromo-3-pyridyl trifluoromethanesulfonate
CID 10686062
4-Methyl-2-pyridyl Trifluoromethanesulfonate
CID 10857619
2-Methyl-5-pyridinetrifluoromethanesulfonate
CID 14547281
3-(Trimethylsilyl)pyridin-2-yl trifluoromethanesulfonate
CID 15062470
3-Hydroxypyridine sulfate
CID 22642043
Pyridine, 2-[(trimethylsilyl)oxy]-
CID 10975862
6-(Trifluoromethyl)pyridin-3-yl trifluoromethanesulfonate
CID 45598121

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl trifluoromethanesulfonate?
The IUPAC name of pyridin-2-yl trifluoromethanesulfonate (CID 3947626) is pyridin-2-yl trifluoromethanesulfonate.
What is the SMILES notation for pyridin-2-yl trifluoromethanesulfonate?
The canonical SMILES for pyridin-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccccn1)C(F)(F)F.
What is the InChIKey of pyridin-2-yl trifluoromethanesulfonate?
The InChIKey is COLRMVLTWJTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H.
What are the key properties of pyridin-2-yl trifluoromethanesulfonate?
pyridin-2-yl trifluoromethanesulfonate has a molecular weight of 227.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 3947626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).