sodium 8-ethoxyquinoline-5-sulfonate hydrate

• ChemBase ID: 158472
• Molecular Formular: C11H12NNaO5S
• Molecular Mass: 293.27145
• Monoisotopic Mass: 293.03338777
• SMILES: CCOc1ccc(c2c1nccc2)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: CCOc1ccc(c2c1nccc2)S(=O)(=O)[O-].O.[Na+]
• InChI: 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/q;+1;/p-1
• InChIKey: BSVDXMZRSQZXAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-ethoxyquinoline-5-sulfonate hydrate
• IUPAC Traditional name: sodium 8-ethoxyquinoline-5-sulfonate hydrate
• Synonyms: Actinoquinol; Sodium 8-ethoxyquinoline-5-sulfonate hydrate; 8-Ethoxyquinoline-5-sulfonic acid sodium salt hydrate; Sodium 8-ethoxyquinoline-5-sulfonate monohydrate; 8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate; 8-乙氧基-5-磺酸钠基喹啉水合物; 8-乙氧基喹啉-5-磺酸钠 一水合物; 8-乙氧基喹啉-5-磺酸 钠盐 一水合物

Database IDs

• CAS Number: 80789-76-0
• EC Number: 230-651-8
• MDL Number: MFCD00149478
• PubChem SID: 162252608; 24845343
• PubChem CID: 51063116

CALCULATED PROPERTIES

• Acid pKa: -3.7618988
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.86546665
• LogD (pH = 7.4): -0.8654551
• Log P: -0.9682433
• Molar Refractivity: 60.6919 cm^3
• Polarizability: 25.801847 Å^3
• Polar Surface Area: 79.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >280°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; 97%
• Empirical Formula (Hill Notation): C11H10NNaO4S · H2O