[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

C15H9F4NO4S — CID 165135959

IUPAC[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
SMILESO=C1NCc2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C15H9F4NO4S/c16-10-3-1-8(2-4-10)11-6-12-9(7-20-14(12)21)5-13(11)24-25(22,23)15(17,18)19/h1-6H,7H2,(H,20,21)
InChIKeyLYUUWZCUJGTBOU-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.96
Rot. Bonds3

About [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (PubChem CID 165135959) has the molecular formula C15H9F4NO4S and a molecular weight of 375.30 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
PubChem CID165135959
Molecular FormulaC15H9F4NO4S
Molecular Weight375.30 g/mol
Exact Mass375.02
IUPAC Name[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
SMILESO=C1NCc2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C15H9F4NO4S/c16-10-3-1-8(2-4-10)11-6-12-9(7-20-14(12)21)5-13(11)24-25(22,23)15(17,18)19/h1-6H,7H2,(H,20,21)
InChIKeyLYUUWZCUJGTBOU-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (CID 165135959) is [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is O=C1NCc2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(F)cc3)cc21.
What is the InChIKey of [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The InChIKey is LYUUWZCUJGTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO4S/c16-10-3-1-8(2-4-10)11-6-12-9(7-20-14(12)21)5-13(11)24-25(22,23)15(17,18)19/h1-6H,7H2,(H,20,21).
What are the key properties of [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate has a molecular weight of 375.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 165135959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).