sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate

C16H10NNaO4S — CID 23705998

IUPACsodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate
SMILESO=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)[O-])ccc1-2.[Na+]
InChIInChI=1S/C16H11NO4S.Na/c18-16-13-4-2-1-3-12(13)14-8-9-7-10(22(19,20)21)5-6-11(9)15(14)17-16;/h1-7H,8H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyBJDIKZFNYGQVNH-UHFFFAOYSA-M
MW335.32 g/mol
LogP-0.99
Rot. Bonds1

About sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate

sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate (PubChem CID 23705998) has the molecular formula C16H10NNaO4S and a molecular weight of 335.32 g/mol. Its IUPAC name is sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate.

Molecular Properties

Compound Namesodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate
PubChem CID23705998
Molecular FormulaC16H10NNaO4S
Molecular Weight335.32 g/mol
Exact Mass335.02
IUPAC Namesodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate
SMILESO=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)[O-])ccc1-2.[Na+]
InChIInChI=1S/C16H11NO4S.Na/c18-16-13-4-2-1-3-12(13)14-8-9-7-10(22(19,20)21)5-6-11(9)15(14)17-16;/h1-7H,8H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyBJDIKZFNYGQVNH-UHFFFAOYSA-M
XLogP-0.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate?
The IUPAC name of sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate (CID 23705998) is sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate.
What is the SMILES notation for sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate?
The canonical SMILES for sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate is O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)[O-])ccc1-2.[Na+].
What is the InChIKey of sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate?
The InChIKey is BJDIKZFNYGQVNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11NO4S.Na/c18-16-13-4-2-1-3-12(13)14-8-9-7-10(22(19,20)21)5-6-11(9)15(14)17-16;/h1-7H,8H2,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate?
sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate has a molecular weight of 335.32 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate is sourced from PubChem (CID 23705998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).