(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate

C9H3F5N2O4S — CID 169279000

IUPAC(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
SMILESO=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2cc(F)c(F)cc12
InChIInChI=1S/C9H3F5N2O4S/c10-5-1-3-4(2-6(5)11)8(16-15-7(3)17)20-21(18,19)9(12,13)14/h1-2H,(H,15,17)
InChIKeyRGHWDEDHKNHWLC-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.43
Rot. Bonds2

About (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate

(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate (PubChem CID 169279000) has the molecular formula C9H3F5N2O4S and a molecular weight of 330.19 g/mol. Its IUPAC name is (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
PubChem CID169279000
Molecular FormulaC9H3F5N2O4S
Molecular Weight330.19 g/mol
Exact Mass329.97
IUPAC Name(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
SMILESO=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2cc(F)c(F)cc12
InChIInChI=1S/C9H3F5N2O4S/c10-5-1-3-4(2-6(5)11)8(16-15-7(3)17)20-21(18,19)9(12,13)14/h1-2H,(H,15,17)
InChIKeyRGHWDEDHKNHWLC-UHFFFAOYSA-N
XLogP1.43
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate (CID 169279000) is (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate is O=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2cc(F)c(F)cc12.
What is the InChIKey of (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The InChIKey is RGHWDEDHKNHWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5N2O4S/c10-5-1-3-4(2-6(5)11)8(16-15-7(3)17)20-21(18,19)9(12,13)14/h1-2H,(H,15,17).
What are the key properties of (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate has a molecular weight of 330.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 169279000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).