(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate

C10H6F3NO4S — CID 157186428

IUPAC(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H6F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1-5H,(H,14,15)
InChIKeyAPECFERPLHUGBB-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.76
Rot. Bonds2

About (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate

(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate (PubChem CID 157186428) has the molecular formula C10H6F3NO4S and a molecular weight of 293.22 g/mol. Its IUPAC name is (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
PubChem CID157186428
Molecular FormulaC10H6F3NO4S
Molecular Weight293.22 g/mol
Exact Mass293.00
IUPAC Name(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H6F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1-5H,(H,14,15)
InChIKeyAPECFERPLHUGBB-UHFFFAOYSA-N
XLogP1.76
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.76
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

2(1H)-Quinolone, 7-hydroxy-4-methyl-
CID 5374442
5-hydroxyquinolin-2(1H)-one
CID 5382213
7-Hydroxycarbostyril
CID 10975787
3-fluoro-7-methoxyquinolin-2(1H)-one
CID 15260580
7-(Difluoromethoxy)quinolin-2-ol
CID 129962145
7-Methoxy-4-(trifluoromethyl)quinolin-2(1H)-one
CID 10890098
2-Oxo-1,2-dihydroquinolin-4-yl trifluoromethanesulfonate
CID 57713577
2-Oxo-1,2,3,4-tetrahydroquinolin-7-yl trifluoromethanesulfonate
CID 59460789
3,4-Dimethyl-2,7-quinolinediol
CID 5470367
3-Bromo-4-trifloxyquinolin-2(1h)-one
CID 129860368
(3,3-Dimethyl-2-oxo-1,4-dihydroquinolin-7-yl) trifluoromethanesulfonate
CID 176434716
7-Hydroxy-3-methylquinolin-2(1H)-one
CID 57467514

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate (CID 157186428) is (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate is O=c1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2[nH]1.
What is the InChIKey of (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is APECFERPLHUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4S/c11-10(12,13)19(16,17)18-7-3-1-6-2-4-9(15)14-8(6)5-7/h1-5H,(H,14,15).
What are the key properties of (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
(2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 293.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 157186428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).