[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C22H12F3NO6S — CID 118462902

IUPAC[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C22H12F3NO6S/c1-31-15-10-6-13(7-11-15)5-8-14-9-12-18-19-16(14)3-2-4-17(19)20(27)26(21(18)28)32-33(29,30)22(23,24)25/h2-4,6-7,9-12H,1H3
InChIKeyVQYFTAUIKWAIHZ-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.63
Rot. Bonds3

About [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118462902) has the molecular formula C22H12F3NO6S and a molecular weight of 475.40 g/mol. Its IUPAC name is [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID118462902
Molecular FormulaC22H12F3NO6S
Molecular Weight475.40 g/mol
Exact Mass475.03
IUPAC Name[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C22H12F3NO6S/c1-31-15-10-6-13(7-11-15)5-8-14-9-12-18-19-16(14)3-2-4-17(19)20(27)26(21(18)28)32-33(29,30)22(23,24)25/h2-4,6-7,9-12H,1H3
InChIKeyVQYFTAUIKWAIHZ-UHFFFAOYSA-N
XLogP3.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 118462902) is [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is COc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1.
What is the InChIKey of [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is VQYFTAUIKWAIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NO6S/c1-31-15-10-6-13(7-11-15)5-8-14-9-12-18-19-16(14)3-2-4-17(19)20(27)26(21(18)28)32-33(29,30)22(23,24)25/h2-4,6-7,9-12H,1H3.
What are the key properties of [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 475.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118462902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).