sodium 4-hydroxybenzene-1-sulfonate

• ChemBase ID: 180176
• Molecular Formular: C6H5NaO4S
• Molecular Mass: 196.15627
• Monoisotopic Mass: 195.98062392
• SMILES: S(=O)(=O)(c1ccc(cc1)O)[O-].[Na+]
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
• InChIKey: BYMHXIQVEAYSJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxybenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-hydroxybenzenesulfonate
• Synonyms: Sodium 4-Hydroxybenzenesulfonate; 4-Phenolsulfonic acid sodium salt dihydrate; 4-Hydroxybenzenesulfonic acid sodium salt dihydrate; Sodium 4-hydroxybenzenesulfonate dihydrate; 二水合4-羟基苯磺酸钠

Database IDs

• CAS Number: 825-90-1; 10580-19-5
• EC Number: 212-550-0
• MDL Number: MFCD00044734
• Beilstein Number: 4040891
• PubChem SID: 164236086
• PubChem CID: 4379756

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

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%