(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate

C18H10F3NO4S — CID 122693120

IUPAC(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1oc1ccc(-c3ccccc3)nc12)C(F)(F)F
InChIInChI=1S/C18H10F3NO4S/c19-18(20,21)27(23,24)26-15-8-4-7-12-16-14(25-17(12)15)10-9-13(22-16)11-5-2-1-3-6-11/h1-10H
InChIKeyUNXSXIBNVMHXOS-UHFFFAOYSA-N
MW393.34 g/mol
LogP4.88
Rot. Bonds3

About (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate

(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 122693120) has the molecular formula C18H10F3NO4S and a molecular weight of 393.34 g/mol. Its IUPAC name is (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID122693120
Molecular FormulaC18H10F3NO4S
Molecular Weight393.34 g/mol
Exact Mass393.03
IUPAC Name(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1oc1ccc(-c3ccccc3)nc12)C(F)(F)F
InChIInChI=1S/C18H10F3NO4S/c19-18(20,21)27(23,24)26-15-8-4-7-12-16-14(25-17(12)15)10-9-13(22-16)11-5-2-1-3-6-11/h1-10H
InChIKeyUNXSXIBNVMHXOS-UHFFFAOYSA-N
XLogP4.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate (CID 122693120) is (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1oc1ccc(-c3ccccc3)nc12)C(F)(F)F.
What is the InChIKey of (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is UNXSXIBNVMHXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO4S/c19-18(20,21)27(23,24)26-15-8-4-7-12-16-14(25-17(12)15)10-9-13(22-16)11-5-2-1-3-6-11/h1-10H.
What are the key properties of (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate?
(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 393.34 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 122693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).