sodium ethanesulfinate

• ChemBase ID: 61803
• Molecular Formular: C2H5NaO2S
• Molecular Mass: 116.11467
• Monoisotopic Mass: 115.99079468
• SMILES: CCS(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)CC.[Na+]
• InChI: InChI=1S/C2H6O2S.Na/c1-2-5(3)4;/h2H2,1H3,(H,3,4);/q;+1/p-1
• InChIKey: UWIVVFQECQYHOB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ethanesulfinate
• IUPAC Traditional name: sodium ethanesulfinate
• Synonyms: Ethane sulfinic acid sodium salt

Database IDs

• CAS Number: 20035-08-9
• MDL Number: MFCD06659476
• PubChem SID: 162027542
• PubChem CID: 22986214

CALCULATED PROPERTIES

• Acid pKa: -0.16253483
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5225277
• LogD (pH = 7.4): -2.522698
• Log P: -0.2589
• Molar Refractivity: 19.2529 cm^3
• Polarizability: 8.433216 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292°C
• Density: 1.372

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%