(6-methyl-3-pyridinyl) trifluoromethanesulfonate

C7H6F3NO3S — CID 14547281

IUPAC(6-methyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3
InChIKeyNSSSVJYQTZRVMH-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.62
Rot. Bonds2

About (6-methyl-3-pyridinyl) trifluoromethanesulfonate

(6-methyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 14547281) has the molecular formula C7H6F3NO3S and a molecular weight of 241.19 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID14547281
Molecular FormulaC7H6F3NO3S
Molecular Weight241.19 g/mol
Exact Mass241.00
IUPAC Name(6-methyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3
InChIKeyNSSSVJYQTZRVMH-UHFFFAOYSA-N
XLogP1.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.62
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 (6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-3-pyridinyl) trifluoromethanesulfonate (CID 14547281) is (6-methyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-3-pyridinyl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is NSSSVJYQTZRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3.
What are the key properties of (6-methyl-3-pyridinyl) trifluoromethanesulfonate?
(6-methyl-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 241.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 14547281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).