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

• ChemBase ID: 146429
• Molecular Formular: C14H16O7S2Zn
• Molecular Mass: 425.78264
• Monoisotopic Mass: 423.96288685
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O.[Zn+2]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O.[Zn+2]
• InChI: InChI=1S/2C7H8O3S.H2O.Zn/c2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-5H,1H3,(H,8,9,10);1H2;/q;;;+2/p-2
• InChIKey: JCOXFVWERPVZPB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13438-45-4
• EC Number: 236-576-7
• MDL Number: MFCD00151013
• Beilstein Number: 4339837
• PubChem SID: 162240625; 24861327
• PubChem CID: 16212267

CALCULATED PROPERTIES

• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

• Linear Formula: (CH3C6H4SO3)2Zn·xH2O

DETAILS

Sigma Aldrich - 345490

Packaging
5, 25 g in glass bottle