1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid

C16H13F4NO6S — CID 87070752

IUPAC1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2n1C1CC1
InChIInChI=1S/C16H13F4NO6S/c1-2-10-11(15(23)24)13(22)8-5-6-9(17)14(12(8)21(10)7-3-4-7)27-28(25,26)16(18,19)20/h5-7H,2-4H2,1H3,(H,23,24)
InChIKeyLSJHOGNTIKAWOK-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.96
Rot. Bonds5

About 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid

1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid (PubChem CID 87070752) has the molecular formula C16H13F4NO6S and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
PubChem CID87070752
Molecular FormulaC16H13F4NO6S
Molecular Weight423.34 g/mol
Exact Mass423.04
IUPAC Name1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2n1C1CC1
InChIInChI=1S/C16H13F4NO6S/c1-2-10-11(15(23)24)13(22)8-5-6-9(17)14(12(8)21(10)7-3-4-7)27-28(25,26)16(18,19)20/h5-7H,2-4H2,1H3,(H,23,24)
InChIKeyLSJHOGNTIKAWOK-UHFFFAOYSA-N
XLogP2.96
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid (CID 87070752) is 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid?
The InChIKey is LSJHOGNTIKAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO6S/c1-2-10-11(15(23)24)13(22)8-5-6-9(17)14(12(8)21(10)7-3-4-7)27-28(25,26)16(18,19)20/h5-7H,2-4H2,1H3,(H,23,24).
What are the key properties of 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid?
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid has a molecular weight of 423.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 87070752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).