sodium ethanesulfonate

• ChemBase ID: 295751
• Molecular Formular: C2H5NaO3S
• Molecular Mass: 132.11407
• Monoisotopic Mass: 131.9857093
• SMILES: CCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H6O3S.Na/c1-2-6(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
• InChIKey: KQFAFFYKLIBKDE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ethanesulfonate
• IUPAC Traditional name: sodium ethanesulfonate
• Synonyms: Sodium ethanesulfonate; Sodium ethylsulfonate; Ethanesulfonic acid sodium salt; 乙烷磺酸钠盐

Database IDs

• CAS Number: 5324-47-0
• EC Number: 226-194-9
• MDL Number: MFCD00066498
• PubChem SID: 180681282
• PubChem CID: 4192170

CALCULATED PROPERTIES

• Acid pKa: -1.2983367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8277588
• LogD (pH = 7.4): -2.827775
• Log P: -0.4513764
• Molar Refractivity: 20.2822 cm^3
• Polarizability: 9.088028 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 270°C

Safety Information

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

Product Information

• Purity: 98%, may cont. ca 2% water