lithium(1+) ion 4-methylbenzene-1-sulfinate

• ChemBase ID: 131000
• Molecular Formular: C7H7LiO2S
• Molecular Mass: 162.13528
• Monoisotopic Mass: 162.03268001
• SMILES: [Li+].Cc1ccc(cc1)S(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)[O-].[Li+]
• InChI: InChI=1S/C7H8O2S.Li/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
• InChIKey: MSUZXYWQEDRGFN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 4-methylbenzene-1-sulfinate
• IUPAC Traditional name: lithium(1+) ion 4-methylbenzenesulfinate
• Synonyms: Lithium p-toluenesulfinate; p-Toluenesulfinic acid lithium salt; 对甲苯亚磺酸 锂盐; 对甲苯亚磺酸锂

Database IDs

• CAS Number: 16844-27-2
• EC Number: 240-867-4
• MDL Number: MFCD00035601
• Beilstein Number: 4163977
• PubChem SID: 24862493; 162225278
• PubChem CID: 23663664

CALCULATED PROPERTIES

• Acid pKa: 1.5468892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9152954
• LogD (pH = 7.4): -0.9264628
• Log P: 1.4497917
• Molar Refractivity: 41.1236 cm^3
• Polarizability: 16.039062 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Impurities: ~2% lithium carbonate; ≤2% Li2CO3
• Loss on Drying: ≤0.5% loss on drying
• Linear Formula: CH3C6H4SO2Li

DETAILS

Sigma Aldrich - 365203

Packaging
5, 25 g in glass bottle