3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate

C21H16F3NO7S — CID 122533835

IUPAC3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate
SMILESCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F3NO7S/c1-2-3-9-17(26)31-12-5-6-13-10-11-16-18-14(13)7-4-8-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,7-8,10-11H,2-3,9,12H2,1H3
InChIKeyMXAQOWREROKHTI-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.30
Rot. Bonds6

About 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate

3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate (PubChem CID 122533835) has the molecular formula C21H16F3NO7S and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate.

Molecular Properties

Compound Name3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate
PubChem CID122533835
Molecular FormulaC21H16F3NO7S
Molecular Weight483.42 g/mol
Exact Mass483.06
IUPAC Name3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate
SMILESCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F3NO7S/c1-2-3-9-17(26)31-12-5-6-13-10-11-16-18-14(13)7-4-8-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,7-8,10-11H,2-3,9,12H2,1H3
InChIKeyMXAQOWREROKHTI-UHFFFAOYSA-N
XLogP3.30
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate?
The IUPAC name of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate (CID 122533835) is 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate.
What is the SMILES notation for 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate?
The canonical SMILES for 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate is CCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate?
The InChIKey is MXAQOWREROKHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO7S/c1-2-3-9-17(26)31-12-5-6-13-10-11-16-18-14(13)7-4-8-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,7-8,10-11H,2-3,9,12H2,1H3.
What are the key properties of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate?
3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate has a molecular weight of 483.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate is sourced from PubChem (CID 122533835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).