(3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C21H13F9N2O4S — CID 101453270

About (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 101453270) has the molecular formula C21H13F9N2O4S and a molecular weight of 560.39 g/mol. Its IUPAC name is (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 101453270
• Molecular Formula: C21H13F9N2O4S
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.05
• IUPAC Name: (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: COc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c2ccccn2)nc1-c1ccccc1
• InChI: InChI=1S/C21H13F9N2O4S/c1-35-17-15(36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28)11-14(13-9-5-6-10-31-13)32-16(17)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: AYZAYSUATGNZJZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 101453270) is (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c2ccccn2)nc1-c1ccccc1.

What is the InChIKey of (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is AYZAYSUATGNZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N2O4S/c1-35-17-15(36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28)11-14(13-9-5-6-10-31-13)32-16(17)12-7-3-2-4-8-12/h2-11H,1H3.

What are the key properties of (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

(3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 560.39 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-2-phenyl-6-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 101453270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).