(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate

C15H11F2NO4S — CID 18148741

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
SMILESO=C1CCc2cc(OS(=O)(=O)c3ccc(F)cc3F)ccc2N1
InChIInChI=1S/C15H11F2NO4S/c16-10-2-5-14(12(17)8-10)23(20,21)22-11-3-4-13-9(7-11)1-6-15(19)18-13/h2-5,7-8H,1,6H2,(H,18,19)
InChIKeyVVBXEURPQYSFCH-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.62
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate (PubChem CID 18148741) has the molecular formula C15H11F2NO4S and a molecular weight of 339.32 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
PubChem CID18148741
Molecular FormulaC15H11F2NO4S
Molecular Weight339.32 g/mol
Exact Mass339.04
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
SMILESO=C1CCc2cc(OS(=O)(=O)c3ccc(F)cc3F)ccc2N1
InChIInChI=1S/C15H11F2NO4S/c16-10-2-5-14(12(17)8-10)23(20,21)22-11-3-4-13-9(7-11)1-6-15(19)18-13/h2-5,7-8H,1,6H2,(H,18,19)
InChIKeyVVBXEURPQYSFCH-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
CID 31112479
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
N-(2,5-difluorophenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 71894484
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 47213624
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
CID 131868830
6-(4-amino-2-fluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 28972700
(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
CID 2805589
6-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 109403426
6-[3-fluoro-5-(hydroxymethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 106530107
3,8-difluoro-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 10609540
[4-(4-fluorobenzoyl)phenyl] 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetate
CID 39976920

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate (CID 18148741) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate is O=C1CCc2cc(OS(=O)(=O)c3ccc(F)cc3F)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate?
The InChIKey is VVBXEURPQYSFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO4S/c16-10-2-5-14(12(17)8-10)23(20,21)22-11-3-4-13-9(7-11)1-6-15(19)18-13/h2-5,7-8H,1,6H2,(H,18,19).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate has a molecular weight of 339.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 18148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).