zinc(2+) ion dibenzenesulfinate

• ChemBase ID: 153074
• Molecular Formular: C12H10O4S2Zn
• Molecular Mass: 347.7154
• Monoisotopic Mass: 345.9311928
• SMILES: c1ccc(cc1)S(=O)[O-].c1ccc(cc1)S(=O)[O-].[Zn+2]
• Canonical SMILES: [O-]S(=O)c1ccccc1.[O-]S(=O)c1ccccc1.[Zn+2]
• InChI: InChI=1S/2C6H6O2S.Zn/c2*7-9(8)6-4-2-1-3-5-6;/h2*1-5H,(H,7,8);/q;;+2/p-2
• InChIKey: UMGLWJIVIBWZCW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion dibenzenesulfinate
• IUPAC Traditional name: zinc(2+) ion dibenzenesulfinate
• Synonyms: Benzenesulfinic acid zinc salt dihydrate; Zinc benzenesulfinate dihydrate; 苯亚磺酸 锌盐 二水合物; 苯亚磺酸锌 二水合物

Database IDs

• CAS Number: 24308-84-7
• EC Number: 246-148-1
• MDL Number: MFCD00036109
• Beilstein Number: 3730042
• PubChem SID: 24847703; 162247214
• PubChem CID: 161446

CALCULATED PROPERTIES

• Acid pKa: 1.3594614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.432648
• LogD (pH = 7.4): -1.4399347
• Log P: 0.9363703
• Molar Refractivity: 36.0824 cm^3
• Polarizability: 14.278917 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-221 °C

Safety Information

• RTECS: DA9172500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Impurities: 8-10% water
• Linear Formula: (C6H5SO2)2Zn · 2H2O