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

C22H18F3NO7S — CID 122533829

IUPAC3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
SMILESCCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H18F3NO7S/c1-2-3-4-10-18(27)32-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(28)26(21(17)29)33-34(30,31)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3
InChIKeySARSDYCEKIUKPQ-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.69
Rot. Bonds7

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

3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate (PubChem CID 122533829) has the molecular formula C22H18F3NO7S and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate.

Molecular Properties

Compound Name3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
PubChem CID122533829
Molecular FormulaC22H18F3NO7S
Molecular Weight497.45 g/mol
Exact Mass497.08
IUPAC Name3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
SMILESCCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H18F3NO7S/c1-2-3-4-10-18(27)32-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(28)26(21(17)29)33-34(30,31)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3
InChIKeySARSDYCEKIUKPQ-UHFFFAOYSA-N
XLogP3.69
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 hexanoate?
The IUPAC name of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate (CID 122533829) is 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate.
What is the SMILES notation for 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?
The canonical SMILES for 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate is CCCCCC(=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 hexanoate?
The InChIKey is SARSDYCEKIUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO7S/c1-2-3-4-10-18(27)32-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(28)26(21(17)29)33-34(30,31)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3.
What are the key properties of 3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?
3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate has a molecular weight of 497.45 g/mol, XLogP of 3.69, 7 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 hexanoate is sourced from PubChem (CID 122533829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).