1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate

C23H20F3NO7S — CID 122533843

IUPAC1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate
SMILESCCCCCC(C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)OC(C)=O
InChIInChI=1S/C23H20F3NO7S/c1-3-4-5-7-16(33-14(2)28)12-10-15-11-13-19-20-17(15)8-6-9-18(20)21(29)27(22(19)30)34-35(31,32)23(24,25)26/h6,8-9,11,13,16H,3-5,7H2,1-2H3
InChIKeyVKLIHYIKJHCHAU-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.08
Rot. Bonds7

About 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate

1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate (PubChem CID 122533843) has the molecular formula C23H20F3NO7S and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate.

Molecular Properties

Compound Name1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate
PubChem CID122533843
Molecular FormulaC23H20F3NO7S
Molecular Weight511.47 g/mol
Exact Mass511.09
IUPAC Name1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate
SMILESCCCCCC(C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)OC(C)=O
InChIInChI=1S/C23H20F3NO7S/c1-3-4-5-7-16(33-14(2)28)12-10-15-11-13-19-20-17(15)8-6-9-18(20)21(29)27(22(19)30)34-35(31,32)23(24,25)26/h6,8-9,11,13,16H,3-5,7H2,1-2H3
InChIKeyVKLIHYIKJHCHAU-UHFFFAOYSA-N
XLogP4.08
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.08
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 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate?
The IUPAC name of 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate (CID 122533843) is 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate.
What is the SMILES notation for 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate?
The canonical SMILES for 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate is CCCCCC(C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)OC(C)=O.
What is the InChIKey of 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate?
The InChIKey is VKLIHYIKJHCHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO7S/c1-3-4-5-7-16(33-14(2)28)12-10-15-11-13-19-20-17(15)8-6-9-18(20)21(29)27(22(19)30)34-35(31,32)23(24,25)26/h6,8-9,11,13,16H,3-5,7H2,1-2H3.
What are the key properties of 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate?
1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate has a molecular weight of 511.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate is sourced from PubChem (CID 122533843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).