sodium 4-hydroxynaphthalene-1-sulfonate hydrate

• ChemBase ID: 147662
• Molecular Formular: C10H9NaO5S
• Molecular Mass: 264.23023
• Monoisotopic Mass: 264.00683867
• SMILES: c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])O.O.[Na+]
• Canonical SMILES: Oc1ccc(c2c1cccc2)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C10H8O4S.Na.H2O/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;;/h1-6,11H,(H,12,13,14);;1H2/q;+1;/p-1
• InChIKey: OIKKPHLQUZYWQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxynaphthalene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-hydroxynaphthalene-1-sulfonate hydrate
• Synonyms: 4-Hydroxy-1-naphthalenesulfonic acid sodium salt hydrate; 4-羟基-1-萘磺酸 钠盐 水合物

Database IDs

• CAS Number: 304671-69-0
• EC Number: 228-050-0
• MDL Number: MFCD00150296
• PubChem SID: 162241849
• PubChem CID: 23712172

CALCULATED PROPERTIES

• Acid pKa: -1.966353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5367414
• LogD (pH = 7.4): -0.56774133
• Log P: 1.8400639
• Molar Refractivity: 53.9899 cm^3
• Polarizability: 22.924347 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~70%
• Grade: technical grade
• Linear Formula: HOC10H6SO3Na · xH2O

DETAILS

Sigma Aldrich - 344028

Packaging
500 g in glass bottle