2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate

C19H12F3NO5S — CID 14963590

IUPAC2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
SMILESO=C1c2cc3cc4ccccc4cc3cc2C(=O)N1CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)29(26,27)28-6-5-23-17(24)15-9-13-7-11-3-1-2-4-12(11)8-14(13)10-16(15)18(23)25/h1-4,7-10H,5-6H2
InChIKeyOCZAREAMRHHTHV-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.46
Rot. Bonds4

About 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate

2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate (PubChem CID 14963590) has the molecular formula C19H12F3NO5S and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
PubChem CID14963590
Molecular FormulaC19H12F3NO5S
Molecular Weight423.37 g/mol
Exact Mass423.04
IUPAC Name2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
SMILESO=C1c2cc3cc4ccccc4cc3cc2C(=O)N1CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)29(26,27)28-6-5-23-17(24)15-9-13-7-11-3-1-2-4-12(11)8-14(13)10-16(15)18(23)25/h1-4,7-10H,5-6H2
InChIKeyOCZAREAMRHHTHV-UHFFFAOYSA-N
XLogP3.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate (CID 14963590) is 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate is O=C1c2cc3cc4ccccc4cc3cc2C(=O)N1CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate?
The InChIKey is OCZAREAMRHHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO5S/c20-19(21,22)29(26,27)28-6-5-23-17(24)15-9-13-7-11-3-1-2-4-12(11)8-14(13)10-16(15)18(23)25/h1-4,7-10H,5-6H2.
What are the key properties of 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate?
2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate has a molecular weight of 423.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 14963590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).