(3-nitro-4-pyridinyl) trifluoromethanesulfonate

C6H3F3N2O5S — CID 134968137

IUPAC(3-nitro-4-pyridinyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cnccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-1-2-10-3-4(5)11(12)13/h1-3H
InChIKeyIJEYLNYEQCVMEI-UHFFFAOYSA-N
MW272.16 g/mol
LogP1.22
Rot. Bonds3

About (3-nitro-4-pyridinyl) trifluoromethanesulfonate

(3-nitro-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 134968137) has the molecular formula C6H3F3N2O5S and a molecular weight of 272.16 g/mol. Its IUPAC name is (3-nitro-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-nitro-4-pyridinyl) trifluoromethanesulfonate
PubChem CID134968137
Molecular FormulaC6H3F3N2O5S
Molecular Weight272.16 g/mol
Exact Mass271.97
IUPAC Name(3-nitro-4-pyridinyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cnccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-1-2-10-3-4(5)11(12)13/h1-3H
InChIKeyIJEYLNYEQCVMEI-UHFFFAOYSA-N
XLogP1.22
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3-nitro-4-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 (3-nitro-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-nitro-4-pyridinyl) trifluoromethanesulfonate (CID 134968137) is (3-nitro-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-nitro-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-nitro-4-pyridinyl) trifluoromethanesulfonate is O=[N+]([O-])c1cnccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-nitro-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is IJEYLNYEQCVMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-1-2-10-3-4(5)11(12)13/h1-3H.
What are the key properties of (3-nitro-4-pyridinyl) trifluoromethanesulfonate?
(3-nitro-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 272.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 134968137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).