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

C14H14F3NO4S — CID 52952810

IUPAC(4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESCCCCc1cc(=O)[nH]c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C14H14F3NO4S/c1-2-3-4-9-7-13(19)18-12-8-10(5-6-11(9)12)22-23(20,21)14(15,16)17/h5-8H,2-4H2,1H3,(H,18,19)
InChIKeyJABPIENUGFXZNJ-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.10
Rot. Bonds5

About (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate

(4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate (PubChem CID 52952810) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
PubChem CID52952810
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name(4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate
SMILESCCCCc1cc(=O)[nH]c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C14H14F3NO4S/c1-2-3-4-9-7-13(19)18-12-8-10(5-6-11(9)12)22-23(20,21)14(15,16)17/h5-8H,2-4H2,1H3,(H,18,19)
InChIKeyJABPIENUGFXZNJ-UHFFFAOYSA-N
XLogP3.10
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.10
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
7-Methoxy-4-methylquinolin-2-ol
CID 761548
3-fluoro-7-methoxyquinolin-2(1H)-one
CID 15260580
7-(Difluoromethoxy)quinolin-2-ol
CID 129962145
3-ethyl-4,7-dihydroxy-1H-quinolin-2-one
CID 134815930
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
5-Hydroxy-4-methylquinolin-2(1H)-one
CID 5374441
3,4-Dimethyl-2,7-quinolinediol
CID 5470367
(3,3-Dimethyl-2-oxo-1,4-dihydroquinolin-7-yl) trifluoromethanesulfonate
CID 176434716
7-Hydroxy-4-phenylcarbostyril
CID 13363012

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate (CID 52952810) is (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate is CCCCc1cc(=O)[nH]c2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is JABPIENUGFXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-2-3-4-9-7-13(19)18-12-8-10(5-6-11(9)12)22-23(20,21)14(15,16)17/h5-8H,2-4H2,1H3,(H,18,19).
What are the key properties of (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate?
(4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 349.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-oxo-1H-quinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 52952810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).