sodium 4-hydroxynaphthalene-1-sulfonate

• ChemBase ID: 110772
• Molecular Formular: C10H7NaO4S
• Molecular Mass: 246.21495
• Monoisotopic Mass: 245.99627399
• SMILES: [Na+].Oc1ccc(c2c1cccc2)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(c2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H8O4S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6,11H,(H,12,13,14);/q;+1/p-1
• InChIKey: IAAKNVCARVEIFS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxynaphthalene-1-sulfonate
• IUPAC Traditional name: potassium 4-hydroxynaphthalene-1-sulfonate; sodium 4-hydroxynaphthalene-1-sulfonate
• Synonyms: 1-NAPHTHOL-4-SULFONIC ACID, NA SALT, TECH; 1-Naphthol-4-sulfonic acid sodium salt; Sodium 4-hydroxy-1-naphthalenesulfonate; 4-Hydroxy-1-naphthalenesulfonic acid sodium salt; 1-萘酚-4-磺酸 钠盐; 4-羟基-1-萘磺酸钠; 4-羟基-1-萘磺酸 钠盐

Database IDs

• CAS Number: 6099-57-6
• EC Number: 228-050-0
• MDL Number: MFCD00021518
• Beilstein Number: 3640154
• PubChem SID: 24886104; 162097028
• PubChem CID: 4626046

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% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C10H7NaO4S

DETAILS

MP Biomedicals - 05216261

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 70590

Packaging
100 g in poly bottle