(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate

C13H6F3N2O5S+ — CID 91498231

IUPAC(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=C1C(=O)c2ccc[n+](OS(=O)(=O)C(F)(F)F)c2-c2ncccc21
InChIInChI=1S/C13H6F3N2O5S/c14-13(15,16)24(21,22)23-18-6-2-4-8-10(18)9-7(3-1-5-17-9)11(19)12(8)20/h1-6H/q+1
InChIKeyIYERSGCWJFWSNQ-UHFFFAOYSA-N
MW359.26 g/mol
LogP0.69
Rot. Bonds2

About (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate

(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91498231) has the molecular formula C13H6F3N2O5S+ and a molecular weight of 359.26 g/mol. Its IUPAC name is (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID91498231
Molecular FormulaC13H6F3N2O5S+
Molecular Weight359.26 g/mol
Exact Mass358.99
IUPAC Name(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=C1C(=O)c2ccc[n+](OS(=O)(=O)C(F)(F)F)c2-c2ncccc21
InChIInChI=1S/C13H6F3N2O5S/c14-13(15,16)24(21,22)23-18-6-2-4-8-10(18)9-7(3-1-5-17-9)11(19)12(8)20/h1-6H/q+1
InChIKeyIYERSGCWJFWSNQ-UHFFFAOYSA-N
XLogP0.69
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline-5,6-dione
CID 72810
Pyrido[2,3-g]quinoline-5,10-dione
CID 15272708
3-Bromo-1,10-phenanthroline-5,6-dione
CID 59748669
5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
CID 139075079
1,10-Phenanthroline-5,6-dione ethanol monosolvate
CID 139086549
2-Chloro-1,10-phenanthroline-5,6-dione
CID 153946663
4-(4-Pyridyl)-6,7,8-trihydroquinolin-5-one
CID 29022127
3-(trifluoromethylsulfonyl)-1H-1,10-phenanthrolin-4-one
CID 9927416
2-[2-(5-Fluoro-3-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 16065708
3-(2,2,2-Trifluoroethyl-sulfonyl)-4-oxo-3,4-dihydro-1,10-phenanthroline
CID 21250019
3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one
CID 21250058
3-[2-(2-Fluoro-4-pyridinyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 56962805

Frequently Asked Questions

What is the IUPAC name of (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate (CID 91498231) is (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate is O=C1C(=O)c2ccc[n+](OS(=O)(=O)C(F)(F)F)c2-c2ncccc21.
What is the InChIKey of (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is IYERSGCWJFWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N2O5S/c14-13(15,16)24(21,22)23-18-6-2-4-8-10(18)9-7(3-1-5-17-9)11(19)12(8)20/h1-6H/q+1.
What are the key properties of (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate?
(5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 359.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91498231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).