8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate

C11H13NNaO5S — CID 45157436

IUPAC—
SMILESCCOc1ccc(S(=O)(=O)O)c2cccnc12.O.[Na]
InChIInChI=1S/C11H11NO4S.Na.H2O/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9;;/h3-7H,2H2,1H3,(H,13,14,15);;1H2
InChIKeyZMAXNPJEBDHUPM-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.67
Rot. Bonds3

About 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate

8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate (PubChem CID 45157436) has the molecular formula C11H13NNaO5S and a molecular weight of 294.28 g/mol.

Molecular Properties

Compound Name8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
PubChem CID45157436
Molecular FormulaC11H13NNaO5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Name—
SMILESCCOc1ccc(S(=O)(=O)O)c2cccnc12.O.[Na]
InChIInChI=1S/C11H11NO4S.Na.H2O/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9;;/h3-7H,2H2,1H3,(H,13,14,15);;1H2
InChIKeyZMAXNPJEBDHUPM-UHFFFAOYSA-N
XLogP0.67
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.67
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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Related Compounds

sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
CID 173241757
CID 173241757
2-[(8-ethoxyquinolin-5-yl)sulfonylamino]benzamide
CID 25035028
8-ethoxy-N-[2-(2-ethoxyphenyl)ethyl]quinoline-5-sulfonamide
CID 3684734
5-bromo-8-ethoxyquinoline
CID 100612531
8-(3-ethoxypropoxy)quinoline-5-sulfonyl chloride
CID 65176470
1-(8-ethoxyquinolin-5-yl)ethanol
CID 82264789
8-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylquinoline
CID 15991639
N-(5-bromo-6-methyl-2-pyridinyl)-8-ethoxyquinoline-5-sulfonamide
CID 25038226
N-(5-chloro-2-methylphenyl)-8-ethoxyquinoline-5-sulfonamide
CID 15998973
8-ethoxyquinoline-5-carbohydrazide
CID 84613958
8-nitrosoquinoline-5-sulfonic acid
CID 121342160

Frequently Asked Questions

What is the IUPAC name of 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate?
The IUPAC name of 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate (CID 45157436) is not available.
What is the SMILES notation for 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate?
The canonical SMILES for 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate is CCOc1ccc(S(=O)(=O)O)c2cccnc12.O.[Na].
What is the InChIKey of 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate?
The InChIKey is ZMAXNPJEBDHUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S.Na.H2O/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9;;/h3-7H,2H2,1H3,(H,13,14,15);;1H2.
What are the key properties of 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate?
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate has a molecular weight of 294.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate is sourced from PubChem (CID 45157436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).