sodium 4-methylbenzene-1-sulfinate dihydrate

• ChemBase ID: 87366
• Molecular Formular: C7H11NaO4S
• Molecular Mass: 214.21461
• Monoisotopic Mass: 214.02757411
• SMILES: S(=O)(c1ccc(cc1)C)[O-].[Na+].O.O
• Canonical SMILES: Cc1ccc(cc1)S(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C7H8O2S.Na.2H2O/c1-6-2-4-7(5-3-6)10(8)9;;;/h2-5H,1H3,(H,8,9);;2*1H2/q;+1;;/p-1
• InChIKey: WBGHAVFTFDQINN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methylbenzene-1-sulfinate dihydrate
• IUPAC Traditional name: sodium 4-methylbenzenesulfinate dihydrate; potassium 4-methylbenzenesulfinate dihydrate
• Synonyms: 4-Toluenesulphinic acid sodium salt dihydrate; Sodium toluene-4-sulphinate dihydrate 95%; SODIUM p-TOLUENESULFINATE

Database IDs

• CAS Number: 7257-26-3
• PubChem SID: 162074471
• PubChem CID: 23678556

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

• Storage Warning: Irritant
• RTECS: XT4725000

DETAILS

MP Biomedicals - 05213414

MP Biomedicals Rare Chemical collection