(6-methoxy-3-pyridinyl) trifluoromethanesulfonate

C7H6F3NO4S — CID 155128016

IUPAC(6-methoxy-3-pyridinyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO4S/c1-14-6-3-2-5(4-11-6)15-16(12,13)7(8,9)10/h2-4H,1H3
InChIKeyWETWYNPASFFNAU-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.32
Rot. Bonds3

About (6-methoxy-3-pyridinyl) trifluoromethanesulfonate

(6-methoxy-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 155128016) has the molecular formula C7H6F3NO4S and a molecular weight of 257.19 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl) trifluoromethanesulfonate
PubChem CID155128016
Molecular FormulaC7H6F3NO4S
Molecular Weight257.19 g/mol
Exact Mass257.00
IUPAC Name(6-methoxy-3-pyridinyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO4S/c1-14-6-3-2-5(4-11-6)15-16(12,13)7(8,9)10/h2-4H,1H3
InChIKeyWETWYNPASFFNAU-UHFFFAOYSA-N
XLogP1.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (6-methoxy-3-pyridinyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-methoxy-3-pyridinyl) trifluoromethanesulfonate (CID 155128016) is (6-methoxy-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methoxy-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-methoxy-3-pyridinyl) trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is WETWYNPASFFNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4S/c1-14-6-3-2-5(4-11-6)15-16(12,13)7(8,9)10/h2-4H,1H3.
What are the key properties of (6-methoxy-3-pyridinyl) trifluoromethanesulfonate?
(6-methoxy-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 257.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 155128016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).