sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate

C12H6NNaO5S — CID 102197535

IUPACsodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate
SMILESO=C1N=C([O-])c2cccc3cc(S(=O)(=O)O)cc1c23.[Na+]
InChIInChI=1S/C12H7NO5S.Na/c14-11-8-3-1-2-6-4-7(19(16,17)18)5-9(10(6)8)12(15)13-11;/h1-5H,(H,13,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyFIBBEXPQTNCYGS-UHFFFAOYSA-M
MW299.24 g/mol
LogP-2.65
Rot. Bonds1

About sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate

sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate (PubChem CID 102197535) has the molecular formula C12H6NNaO5S and a molecular weight of 299.24 g/mol. Its IUPAC name is sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate.

Molecular Properties

Compound Namesodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate
PubChem CID102197535
Molecular FormulaC12H6NNaO5S
Molecular Weight299.24 g/mol
Exact Mass298.99
IUPAC Namesodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate
SMILESO=C1N=C([O-])c2cccc3cc(S(=O)(=O)O)cc1c23.[Na+]
InChIInChI=1S/C12H7NO5S.Na/c14-11-8-3-1-2-6-4-7(19(16,17)18)5-9(10(6)8)12(15)13-11;/h1-5H,(H,13,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyFIBBEXPQTNCYGS-UHFFFAOYSA-M
XLogP-2.65
TPSA106.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 3-sulfonaphthalen-1-olate
CID 101310118
2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
CID 75593428
naphthalene-1,3,8-trisulfonic acid
CID 18676649
CID 88530425
CID 88530425
Dispersing Agent NNO
CID 156594502
8-sulfanylnaphthalene-1,3-disulfonic acid
CID 87293580
naphthalene-2-sulfonic acid
CID 8420
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
sodium;anthracene-2-sulfonic acid;hydride
CID 173016087
tetracene-2-sulfonic acid
CID 21483873
naphthalene-2-sulfonic acid;zinc
CID 87263273
CID 87246277
CID 87246277

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate?
The IUPAC name of sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate (CID 102197535) is sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate.
What is the SMILES notation for sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate?
The canonical SMILES for sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate is O=C1N=C([O-])c2cccc3cc(S(=O)(=O)O)cc1c23.[Na+].
What is the InChIKey of sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate?
The InChIKey is FIBBEXPQTNCYGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7NO5S.Na/c14-11-8-3-1-2-6-4-7(19(16,17)18)5-9(10(6)8)12(15)13-11;/h1-5H,(H,13,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate?
sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate has a molecular weight of 299.24 g/mol, XLogP of -2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate is sourced from PubChem (CID 102197535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).