(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate

C14H8F3NO5S — CID 11187483

IUPAC(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate
SMILESO=c1c2ccccc2[nH]c2cc(OS(=O)(=O)C(F)(F)F)cc(O)c12
InChIInChI=1S/C14H8F3NO5S/c15-14(16,17)24(21,22)23-7-5-10-12(11(19)6-7)13(20)8-3-1-2-4-9(8)18-10/h1-6,19H,(H,18,20)
InChIKeyPGZHNNQJLYEKLU-UHFFFAOYSA-N
MW359.28 g/mol
LogP2.62
Rot. Bonds2

About (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate

(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate (PubChem CID 11187483) has the molecular formula C14H8F3NO5S and a molecular weight of 359.28 g/mol. Its IUPAC name is (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate
PubChem CID11187483
Molecular FormulaC14H8F3NO5S
Molecular Weight359.28 g/mol
Exact Mass359.01
IUPAC Name(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate
SMILESO=c1c2ccccc2[nH]c2cc(OS(=O)(=O)C(F)(F)F)cc(O)c12
InChIInChI=1S/C14H8F3NO5S/c15-14(16,17)24(21,22)23-7-5-10-12(11(19)6-7)13(20)8-3-1-2-4-9(8)18-10/h1-6,19H,(H,18,20)
InChIKeyPGZHNNQJLYEKLU-UHFFFAOYSA-N
XLogP2.62
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate (CID 11187483) is (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate is O=c1c2ccccc2[nH]c2cc(OS(=O)(=O)C(F)(F)F)cc(O)c12.
What is the InChIKey of (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate?
The InChIKey is PGZHNNQJLYEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO5S/c15-14(16,17)24(21,22)23-7-5-10-12(11(19)6-7)13(20)8-3-1-2-4-9(8)18-10/h1-6,19H,(H,18,20).
What are the key properties of (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate?
(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate has a molecular weight of 359.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11187483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).