(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate

C10H7ClF3NO4S — CID 86723734

IUPAC(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate
SMILESO=C1NCCc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c21
InChIInChI=1S/C10H7ClF3NO4S/c11-8-6(19-20(17,18)10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16)
InChIKeyDIWBETSFOYKHPJ-UHFFFAOYSA-N
MW329.68 g/mol
LogP1.85
Rot. Bonds2

About (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate

(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate (PubChem CID 86723734) has the molecular formula C10H7ClF3NO4S and a molecular weight of 329.68 g/mol. Its IUPAC name is (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate
PubChem CID86723734
Molecular FormulaC10H7ClF3NO4S
Molecular Weight329.68 g/mol
Exact Mass328.97
IUPAC Name(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate
SMILESO=C1NCCc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c21
InChIInChI=1S/C10H7ClF3NO4S/c11-8-6(19-20(17,18)10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16)
InChIKeyDIWBETSFOYKHPJ-UHFFFAOYSA-N
XLogP1.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.68
LogP ≤ 51.85
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 (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate (CID 86723734) is (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate is O=C1NCCc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c21.
What is the InChIKey of (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is DIWBETSFOYKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO4S/c11-8-6(19-20(17,18)10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16).
What are the key properties of (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate?
(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 329.68 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86723734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).