(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate

C10H5F4NO4S — CID 158048952

IUPAC(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1F
InChIInChI=1S/C10H5F4NO4S/c11-10(12,13)20(17,18)19-8-5-9(16)15(14)7-4-2-1-3-6(7)8/h1-5H
InChIKeyFJGDXFFMAIZGKQ-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.96
Rot. Bonds2

About (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate

(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 158048952) has the molecular formula C10H5F4NO4S and a molecular weight of 311.21 g/mol. Its IUPAC name is (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
PubChem CID158048952
Molecular FormulaC10H5F4NO4S
Molecular Weight311.21 g/mol
Exact Mass310.99
IUPAC Name(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1F
InChIInChI=1S/C10H5F4NO4S/c11-10(12,13)20(17,18)19-8-5-9(16)15(14)7-4-2-1-3-6(7)8/h1-5H
InChIKeyFJGDXFFMAIZGKQ-UHFFFAOYSA-N
XLogP1.96
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.96
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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Related Compounds

[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
CID 159758102
(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
CID 147570351
(2-hydroxyselanylphenyl) trifluoromethanesulfonate
CID 101376046
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(6-bromopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 135193451
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate
CID 88530188
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate (CID 158048952) is (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1F.
What is the InChIKey of (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is FJGDXFFMAIZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO4S/c11-10(12,13)20(17,18)19-8-5-9(16)15(14)7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate?
(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 311.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158048952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).