(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate

C10H8F3NO4S — CID 59460789

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESO=C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2N1
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1,3,5H,2,4H2,(H,14,15)
InChIKeyLYQPBJLCXNEBSC-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.80
Rot. Bonds2

About (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate (PubChem CID 59460789) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate
PubChem CID59460789
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESO=C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2N1
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1,3,5H,2,4H2,(H,14,15)
InChIKeyLYQPBJLCXNEBSC-UHFFFAOYSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-Hydroxy-3,4-dihydrocarbostyril
CID 2785758
3,4-Dihydro-5-hydroxy-2(1H)-quinolinone
CID 169153
7-Hydroxy-6-iodo-1,2,3,4-tetrahydroquinolin-2-one
CID 71668438
(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
CID 95166962
7-(1,1-difluoroprop-2-enoxy)-3,4-dihydro-1H-quinolin-2-one
CID 162419365
(3,3-Dimethyl-2-oxo-1,4-dihydroquinolin-7-yl) trifluoromethanesulfonate
CID 176434716
[(4S)-4-hydroxy-3,3-dimethyl-2-oxo-1,4-dihydroquinolin-7-yl] trifluoromethanesulfonate
CID 176434717
7-Methoxy-3,4-dihydroquinolin-2(1H)-one
CID 12899418
(4S)-4-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 97547845
4-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 51138420
4-(3-fluorophenyl)-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 51138491
7-hydroxy-4-[3-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-2(1H)-one
CID 91973089

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate (CID 59460789) is (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate is O=C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is LYQPBJLCXNEBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1,3,5H,2,4H2,(H,14,15).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 295.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59460789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).