potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C19H12KNO5S — CID 75593424

IUPACpotassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESO=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccccc1.[K+]
InChIInChI=1S/C19H13NO5S.K/c21-18-15-8-4-7-13-9-14(26(23,24)25)10-16(17(13)15)19(22)20(18)11-12-5-2-1-3-6-12;/h1-10H,11H2,(H,23,24,25);/q;+1/p-1
InChIKeyXOIYIOVSMFKQQC-UHFFFAOYSA-M
MW405.47 g/mol
LogP-0.46
Rot. Bonds3

About potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 75593424) has the molecular formula C19H12KNO5S and a molecular weight of 405.47 g/mol. Its IUPAC name is potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Namepotassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID75593424
Molecular FormulaC19H12KNO5S
Molecular Weight405.47 g/mol
Exact Mass405.01
IUPAC Namepotassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESO=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccccc1.[K+]
InChIInChI=1S/C19H13NO5S.K/c21-18-15-8-4-7-13-9-14(26(23,24)25)10-16(17(13)15)19(22)20(18)11-12-5-2-1-3-6-12;/h1-10H,11H2,(H,23,24,25);/q;+1/p-1
InChIKeyXOIYIOVSMFKQQC-UHFFFAOYSA-M
XLogP-0.46
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate 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 potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 75593424) is potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccccc1.[K+].
What is the InChIKey of potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is XOIYIOVSMFKQQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13NO5S.K/c21-18-15-8-4-7-13-9-14(26(23,24)25)10-16(17(13)15)19(22)20(18)11-12-5-2-1-3-6-12;/h1-10H,11H2,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 405.47 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-benzyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 75593424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).