[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate

C15H8F4N2O4S — CID 155346388

IUPAC[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
SMILESO=c1c2ccccc2c(OS(=O)(=O)C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C15H8F4N2O4S/c16-11-7-3-4-8-12(11)21-14(22)10-6-2-1-5-9(10)13(20-21)25-26(23,24)15(17,18)19/h1-8H
InChIKeyHZNUIRRCSIJGOB-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.75
Rot. Bonds3

About [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate

[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate (PubChem CID 155346388) has the molecular formula C15H8F4N2O4S and a molecular weight of 388.30 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
PubChem CID155346388
Molecular FormulaC15H8F4N2O4S
Molecular Weight388.30 g/mol
Exact Mass388.01
IUPAC Name[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
SMILESO=c1c2ccccc2c(OS(=O)(=O)C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C15H8F4N2O4S/c16-11-7-3-4-8-12(11)21-14(22)10-6-2-1-5-9(10)13(20-21)25-26(23,24)15(17,18)19/h1-8H
InChIKeyHZNUIRRCSIJGOB-UHFFFAOYSA-N
XLogP2.75
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
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 [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate (CID 155346388) is [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate is O=c1c2ccccc2c(OS(=O)(=O)C(F)(F)F)nn1-c1ccccc1F.
What is the InChIKey of [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate?
The InChIKey is HZNUIRRCSIJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O4S/c16-11-7-3-4-8-12(11)21-14(22)10-6-2-1-5-9(10)13(20-21)25-26(23,24)15(17,18)19/h1-8H.
What are the key properties of [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate?
[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate has a molecular weight of 388.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155346388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).