methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

C14H11F4NO6S — CID 54222124

IUPACmethyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H11F4NO6S/c1-3-19-6-8(13(21)24-2)12(20)7-4-9(15)11(5-10(7)19)25-26(22,23)14(16,17)18/h4-6H,3H2,1-2H3
InChIKeyQDIGJBHYJOMDJJ-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.18
Rot. Bonds4

About methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (PubChem CID 54222124) has the molecular formula C14H11F4NO6S and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
PubChem CID54222124
Molecular FormulaC14H11F4NO6S
Molecular Weight397.30 g/mol
Exact Mass397.02
IUPAC Namemethyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H11F4NO6S/c1-3-19-6-8(13(21)24-2)12(20)7-4-9(15)11(5-10(7)19)25-26(22,23)14(16,17)18/h4-6H,3H2,1-2H3
InChIKeyQDIGJBHYJOMDJJ-UHFFFAOYSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate
CID 20619484
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10938820
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
CID 161256719
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The IUPAC name of methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (CID 54222124) is methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is CCn1cc(C(=O)OC)c(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The InChIKey is QDIGJBHYJOMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO6S/c1-3-19-6-8(13(21)24-2)12(20)7-4-9(15)11(5-10(7)19)25-26(22,23)14(16,17)18/h4-6H,3H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate has a molecular weight of 397.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is sourced from PubChem (CID 54222124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).