(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate

C9H4BrF3N2O4S — CID 138585577

IUPAC(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
SMILESO=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C9H4BrF3N2O4S/c10-4-1-2-5-6(3-4)7(16)14-15-8(5)19-20(17,18)9(11,12)13/h1-3H,(H,14,16)
InChIKeyMOCQRMIOGRPAGR-UHFFFAOYSA-N
MW373.11 g/mol
LogP1.91
Rot. Bonds2

About (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate

(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate (PubChem CID 138585577) has the molecular formula C9H4BrF3N2O4S and a molecular weight of 373.11 g/mol. Its IUPAC name is (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
PubChem CID138585577
Molecular FormulaC9H4BrF3N2O4S
Molecular Weight373.11 g/mol
Exact Mass371.90
IUPAC Name(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
SMILESO=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C9H4BrF3N2O4S/c10-4-1-2-5-6(3-4)7(16)14-15-8(5)19-20(17,18)9(11,12)13/h1-3H,(H,14,16)
InChIKeyMOCQRMIOGRPAGR-UHFFFAOYSA-N
XLogP1.91
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 51.91
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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Related Compounds

(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
CID 169279000
6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one
CID 176739512
(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate
CID 166102571
[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate
CID 153369865
6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane
CID 169220145
(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
CID 71665011
6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one
CID 169220146
6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one
CID 162363785
2-[(6-bromo-1H-indazol-3-yl)oxy]acetic acid
CID 84712811
7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one
CID 167085408
4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162363983
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate (CID 138585577) is (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate is O=c1[nH]nc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc12.
What is the InChIKey of (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
The InChIKey is MOCQRMIOGRPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O4S/c10-4-1-2-5-6(3-4)7(16)14-15-8(5)19-20(17,18)9(11,12)13/h1-3H,(H,14,16).
What are the key properties of (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate?
(6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate has a molecular weight of 373.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 138585577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).