(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C13H10F3NO5S — CID 147920349

IUPAC(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1,3,5,9H,2,4,6H2
InChIKeyKIAYQAHRWQTIRN-UHFFFAOYSA-N
MW349.29 g/mol
LogP1.87
Rot. Bonds2

About (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 147920349) has the molecular formula C13H10F3NO5S and a molecular weight of 349.29 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID147920349
Molecular FormulaC13H10F3NO5S
Molecular Weight349.29 g/mol
Exact Mass349.02
IUPAC Name(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1,3,5,9H,2,4,6H2
InChIKeyKIAYQAHRWQTIRN-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 147920349) is (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3c2C(CCC3)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is KIAYQAHRWQTIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1,3,5,9H,2,4,6H2.
What are the key properties of (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 349.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 147920349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).