8-hydroxyquinoline-2-sulfonic acid;hydrate

C9H9NO5S — CID 54792425

IUPAC8-hydroxyquinoline-2-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2cccc(O)c2n1
InChIInChI=1S/C9H7NO4S.H2O/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14;/h1-5,11H,(H,12,13,14);1H2
InChIKeyNCDVWNIJUCGABM-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.36
Rot. Bonds1

About 8-hydroxyquinoline-2-sulfonic acid;hydrate

8-hydroxyquinoline-2-sulfonic acid;hydrate (PubChem CID 54792425) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 8-hydroxyquinoline-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name8-hydroxyquinoline-2-sulfonic acid;hydrate
PubChem CID54792425
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name8-hydroxyquinoline-2-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2cccc(O)c2n1
InChIInChI=1S/C9H7NO4S.H2O/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14;/h1-5,11H,(H,12,13,14);1H2
InChIKeyNCDVWNIJUCGABM-UHFFFAOYSA-N
XLogP0.36
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
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 8-hydroxyquinoline-2-sulfonic acid;hydrate?
The IUPAC name of 8-hydroxyquinoline-2-sulfonic acid;hydrate (CID 54792425) is 8-hydroxyquinoline-2-sulfonic acid;hydrate.
What is the SMILES notation for 8-hydroxyquinoline-2-sulfonic acid;hydrate?
The canonical SMILES for 8-hydroxyquinoline-2-sulfonic acid;hydrate is O.O=S(=O)(O)c1ccc2cccc(O)c2n1.
What is the InChIKey of 8-hydroxyquinoline-2-sulfonic acid;hydrate?
The InChIKey is NCDVWNIJUCGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S.H2O/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14;/h1-5,11H,(H,12,13,14);1H2.
What are the key properties of 8-hydroxyquinoline-2-sulfonic acid;hydrate?
8-hydroxyquinoline-2-sulfonic acid;hydrate has a molecular weight of 243.24 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyquinoline-2-sulfonic acid;hydrate is sourced from PubChem (CID 54792425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).