(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate

C11H8F3NO4S — CID 59636363

IUPAC(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCOc1cccc2cc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C11H8F3NO4S/c1-18-9-4-2-3-7-5-10(15-6-8(7)9)19-20(16,17)11(12,13)14/h2-6H,1H3
InChIKeyKVEBNWIJNQFUIA-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.47
Rot. Bonds3

About (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate

(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 59636363) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
PubChem CID59636363
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Name(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCOc1cccc2cc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C11H8F3NO4S/c1-18-9-4-2-3-7-5-10(15-6-8(7)9)19-20(16,17)11(12,13)14/h2-6H,1H3
InChIKeyKVEBNWIJNQFUIA-UHFFFAOYSA-N
XLogP2.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.47
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 (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate (CID 59636363) is (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate is COc1cccc2cc(OS(=O)(=O)C(F)(F)F)ncc12.
What is the InChIKey of (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is KVEBNWIJNQFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c1-18-9-4-2-3-7-5-10(15-6-8(7)9)19-20(16,17)11(12,13)14/h2-6H,1H3.
What are the key properties of (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate?
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).