[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate

C16H12F3NO4S — CID 11337701

IUPAC[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=C1Nc2ccccc2CC1c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)25(22,23)24-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)20-15(13)21/h1-8,13H,9H2,(H,20,21)
InChIKeyWNCFASJYFDEEOQ-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.19
Rot. Bonds3

About [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate

[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 11337701) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID11337701
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=C1Nc2ccccc2CC1c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)25(22,23)24-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)20-15(13)21/h1-8,13H,9H2,(H,20,21)
InChIKeyWNCFASJYFDEEOQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate (CID 11337701) is [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate is O=C1Nc2ccccc2CC1c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is WNCFASJYFDEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)25(22,23)24-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)20-15(13)21/h1-8,13H,9H2,(H,20,21).
What are the key properties of [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate?
[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 371.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11337701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).