zinc(2+) ion bis(4-methylbenzene-1-sulfonate)

• ChemBase ID: 303089
• Molecular Formular: C14H14O6S2Zn
• Molecular Mass: 407.76736
• Monoisotopic Mass: 405.95232217
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].[Zn+2]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].[Zn+2]
• InChI: InChI=1S/2C7H8O3S.Zn/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2
• InChIKey: YISPIDBWTUCKKH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(4-methylbenzene-1-sulfonate)
• IUPAC Traditional name: zinc(2+) ion ditosylate
• Synonyms: Zinc p-toluenesulfonate; p-Toluenesulfonic acid zinc salt hydrate; 对甲苯磺酸锌盐水合物

Database IDs

• CAS Number: 123334-05-4
• EC Number: 236-576-7
• MDL Number: MFCD00064811

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A