(6-phenyl-3-pyridinyl) trifluoromethanesulfonate

C24H16F6N2O6S2 — CID 139181036

IUPAC(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F.O=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/2C12H8F3NO3S/c2*13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h2*1-8H
InChIKeyIKROPJAESJGQBE-UHFFFAOYSA-N
MW606.52 g/mol
LogP5.95
Rot. Bonds6

About (6-phenyl-3-pyridinyl) trifluoromethanesulfonate

(6-phenyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 139181036) has the molecular formula C24H16F6N2O6S2 and a molecular weight of 606.52 g/mol. Its IUPAC name is (6-phenyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID139181036
Molecular FormulaC24H16F6N2O6S2
Molecular Weight606.52 g/mol
Exact Mass606.04
IUPAC Name(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F.O=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/2C12H8F3NO3S/c2*13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h2*1-8H
InChIKeyIKROPJAESJGQBE-UHFFFAOYSA-N
XLogP5.95
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate (CID 139181036) is (6-phenyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-phenyl-3-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F.O=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F.
What is the InChIKey of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is IKROPJAESJGQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8F3NO3S/c2*13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h2*1-8H.
What are the key properties of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 606.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139181036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).