copper(2+) ion dibenzenesulfinate hydrate

• ChemBase ID: 295404
• Molecular Formular: C12H12CuO5S2
• Molecular Mass: 363.89668
• Monoisotopic Mass: 362.94221298
• SMILES: c1ccc(cc1)S(=O)[O-].c1ccc(cc1)S(=O)[O-].O.[Cu+2]
• Canonical SMILES: [O-]S(=O)c1ccccc1.[O-]S(=O)c1ccccc1.O.[Cu+2]
• InChI: InChI=1S/2C6H6O2S.Cu.H2O/c2*7-9(8)6-4-2-1-3-5-6;;/h2*1-5H,(H,7,8);;1H2/q;;+2;/p-2
• InChIKey: JETHGJSCGDJQQJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion dibenzenesulfinate hydrate
• IUPAC Traditional name: copper(2+) ion dibenzenesulfinate hydrate
• Synonyms: Copper(II) benzenesulfinate hydrate; Benzenesulfinic acid copper(II) salt hydrate; 水合苯亚磺酸铜(II)

Database IDs

• CAS Number: 64586-62-5
• MDL Number: MFCD00061578
• PubChem SID: 180680935
• PubChem CID: 57352087

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%