sodium 4-hydroxybenzene-1-sulfonate dihydrate

• ChemBase ID: 153071
• Molecular Formular: C6H9NaO6S
• Molecular Mass: 232.18683
• Monoisotopic Mass: 232.00175329
• SMILES: c1cc(ccc1O)S(=O)(=O)[O-].O.O.[Na+]
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1
• InChIKey: SXONATFNYJWFNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxybenzene-1-sulfonate dihydrate
• IUPAC Traditional name: sodium 4-hydroxybenzenesulfonate dihydrate
• Synonyms: 4-Hydroxybenzenesulfonic acid sodium salt; Phenol-4-sulfonic acid sodium salt dihydrate; Sodium 4-hydroxybenzenesulfonate dihydrate; 4-羟基苯磺酸 钠盐; 苯酚-4-磺酸 钠盐 二水合物; 4-羟基苯磺酸钠 二水合物

Database IDs

• CAS Number: 10580-19-5
• EC Number: 249-038-1
• MDL Number: MFCD00150724
• Beilstein Number: 3803250
• PubChem SID: 24857081; 162247211
• PubChem CID: 23666329

CALCULATED PROPERTIES

• Acid pKa: -2.5869718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5259926
• LogD (pH = 7.4): -1.5400281
• Log P: 0.8505872
• Molar Refractivity: 37.5397 cm^3
• Polarizability: 15.530214 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: 98%
• Linear Formula: HOC6H4SO3Na·2H2O

DETAILS

Sigma Aldrich - 282987

Packaging
1 kg in poly bottle
250 g in poly bottle