(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C13H8F3NO5S — CID 91178784

IUPAC(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6,11,18H
InChIKeyKTMQOUFLAJFWFF-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.07
Rot. Bonds2

About (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 91178784) has the molecular formula C13H8F3NO5S and a molecular weight of 347.27 g/mol. Its IUPAC name is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID91178784
Molecular FormulaC13H8F3NO5S
Molecular Weight347.27 g/mol
Exact Mass347.01
IUPAC Name(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6,11,18H
InChIKeyKTMQOUFLAJFWFF-UHFFFAOYSA-N
XLogP2.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 91178784) is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is KTMQOUFLAJFWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6,11,18H.
What are the key properties of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 347.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91178784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).