tris(8-hydroxyquinoline-5-sulfonate);iron(3+)

C27H18FeN3O12S3 — CID 141196145

IUPACtris(8-hydroxyquinoline-5-sulfonate);iron(3+)
SMILESO=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.[Fe+3]
InChIInChI=1S/3C9H7NO4S.Fe/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyHQDLMVWLAXXWKK-UHFFFAOYSA-K
MW728.50 g/mol
LogP2.53
Rot. Bonds3

About tris(8-hydroxyquinoline-5-sulfonate);iron(3+)

tris(8-hydroxyquinoline-5-sulfonate);iron(3+) (PubChem CID 141196145) has the molecular formula C27H18FeN3O12S3 and a molecular weight of 728.50 g/mol. Its IUPAC name is tris(8-hydroxyquinoline-5-sulfonate);iron(3+).

Molecular Properties

Compound Nametris(8-hydroxyquinoline-5-sulfonate);iron(3+)
PubChem CID141196145
Molecular FormulaC27H18FeN3O12S3
Molecular Weight728.50 g/mol
Exact Mass727.94
IUPAC Nametris(8-hydroxyquinoline-5-sulfonate);iron(3+)
SMILESO=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.[Fe+3]
InChIInChI=1S/3C9H7NO4S.Fe/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyHQDLMVWLAXXWKK-UHFFFAOYSA-K
XLogP2.53
TPSA270.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

Hydroxyquinoline sulfate
CID 517000
Ferron
CID 11043
8-Hydroxyquinoline-5-sulfonic acid
CID 6792
Nsc-87877
CID 92577
8-Hydroxy-5-quinolinesulfonic acid monohydrate
CID 2723649
5-Quinolinesulfonic acid, 8-hydroxy-7-(2-(1-naphthalenyl)diazenyl)-
CID 98565
7-Fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
CID 122441965
7-Fluoro-5-(4-fluorophenyl)sulfonylquinolin-8-ol
CID 122440001
7-Fluoro-5-pyrrolidin-1-ylsulfonylquinolin-8-ol
CID 122442029
5-Quinolinesulfonic acid, 8-hydroxy-7-[2-(6-sulfo-2-naphthalenyl)diazenyl]-, sodium salt (1:2)
CID 92576
Chiniofon
CID 23673836
5-Tosylquinolin-8-ol
CID 71395955

Frequently Asked Questions

What is the IUPAC name of tris(8-hydroxyquinoline-5-sulfonate);iron(3+)?
The IUPAC name of tris(8-hydroxyquinoline-5-sulfonate);iron(3+) (CID 141196145) is tris(8-hydroxyquinoline-5-sulfonate);iron(3+).
What is the SMILES notation for tris(8-hydroxyquinoline-5-sulfonate);iron(3+)?
The canonical SMILES for tris(8-hydroxyquinoline-5-sulfonate);iron(3+) is O=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.O=S(=O)([O-])c1ccc(O)c2ncccc12.[Fe+3].
What is the InChIKey of tris(8-hydroxyquinoline-5-sulfonate);iron(3+)?
The InChIKey is HQDLMVWLAXXWKK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H7NO4S.Fe/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);/q;;;+3/p-3.
What are the key properties of tris(8-hydroxyquinoline-5-sulfonate);iron(3+)?
tris(8-hydroxyquinoline-5-sulfonate);iron(3+) has a molecular weight of 728.50 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-hydroxyquinoline-5-sulfonate);iron(3+) is sourced from PubChem (CID 141196145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).