(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate

C10H6F3NO5S — CID 162609330

IUPAC(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C2OC2N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO5S/c11-10(12,13)20(16,17)19-14-8(15)6-4-2-1-3-5(6)7-9(14)18-7/h1-4,7,9H
InChIKeyCDAIVUHCUQWICY-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.32
Rot. Bonds2

About (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate

(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 162609330) has the molecular formula C10H6F3NO5S and a molecular weight of 309.22 g/mol. Its IUPAC name is (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID162609330
Molecular FormulaC10H6F3NO5S
Molecular Weight309.22 g/mol
Exact Mass308.99
IUPAC Name(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C2OC2N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO5S/c11-10(12,13)20(16,17)19-14-8(15)6-4-2-1-3-5(6)7-9(14)18-7/h1-4,7,9H
InChIKeyCDAIVUHCUQWICY-UHFFFAOYSA-N
XLogP1.32
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate (CID 162609330) is (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2ccccc2C2OC2N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is CDAIVUHCUQWICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO5S/c11-10(12,13)20(16,17)19-14-8(15)6-4-2-1-3-5(6)7-9(14)18-7/h1-4,7,9H.
What are the key properties of (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate?
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 309.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162609330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).