[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate

C16H8F3NO7S — CID 176878528

IUPAC[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H8F3NO7S/c1-2-12(21)26-9-6-8-4-3-5-10-13(8)11(7-9)15(23)20(14(10)22)27-28(24,25)16(17,18)19/h2-7H,1H2
InChIKeyRZBBBELDIXNMHS-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.31
Rot. Bonds4

About [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate

[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate (PubChem CID 176878528) has the molecular formula C16H8F3NO7S and a molecular weight of 415.30 g/mol. Its IUPAC name is [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate.

Molecular Properties

Compound Name[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
PubChem CID176878528
Molecular FormulaC16H8F3NO7S
Molecular Weight415.30 g/mol
Exact Mass415.00
IUPAC Name[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H8F3NO7S/c1-2-12(21)26-9-6-8-4-3-5-10-13(8)11(7-9)15(23)20(14(10)22)27-28(24,25)16(17,18)19/h2-7H,1H2
InChIKeyRZBBBELDIXNMHS-UHFFFAOYSA-N
XLogP2.31
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate?
The IUPAC name of [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate (CID 176878528) is [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate.
What is the SMILES notation for [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate?
The canonical SMILES for [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate is C=CC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate?
The InChIKey is RZBBBELDIXNMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO7S/c1-2-12(21)26-9-6-8-4-3-5-10-13(8)11(7-9)15(23)20(14(10)22)27-28(24,25)16(17,18)19/h2-7H,1H2.
What are the key properties of [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate?
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate has a molecular weight of 415.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate is sourced from PubChem (CID 176878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).