sodium 6-hydroxynaphthalene-2-sulfonate hydrate

• ChemBase ID: 148910
• Molecular Formular: C10H9NaO5S
• Molecular Mass: 264.23023
• Monoisotopic Mass: 264.00683867
• SMILES: c1cc(cc2c1cc(cc2)S(=O)(=O)[O-])O.O.[Na+]
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C10H8O4S.Na.H2O/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;;/h1-6,11H,(H,12,13,14);;1H2/q;+1;/p-1
• InChIKey: QHVRFNCHOMKXQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-hydroxynaphthalene-2-sulfonate hydrate
• IUPAC Traditional name: sodium 6-hydroxynaphthalene-2-sulfonate hydrate
• Synonyms: 6-Hydroxy-2-naphthalenesulfonic acid sodium salt hydrate; 2-萘酚-6-磺酸 钠盐 水合物

Database IDs

• EC Number: 205-218-1
• MDL Number: MFCD10565653
• PubChem SID: 24864916; 162243081
• PubChem CID: 23676760

CALCULATED PROPERTIES

• Acid pKa: -2.038457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53635466
• LogD (pH = 7.4): -0.53814214
• Log P: 1.8400639
• Molar Refractivity: 53.9899 cm^3
• Polarizability: 22.918016 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Linear Formula: HOC10H6SO3Na · xH2O

DETAILS

Sigma Aldrich - 400424

Packaging
50, 250 g in glass bottle