sodium ethanesulfonate hydrate

• ChemBase ID: 145372
• Molecular Formular: C2H7NaO4S
• Molecular Mass: 150.12935
• Monoisotopic Mass: 149.99627399
• SMILES: CCS(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: CCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C2H6O3S.Na.H2O/c1-2-6(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1
• InChIKey: ZWDIDBOOWLDXON-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ethanesulfonate hydrate
• IUPAC Traditional name: sodium ethanesulfonate hydrate
• Synonyms: Sodium-ethanesulfonate monohydrate; Ethanesulfonic acid sodium salt monohydrate; 乙烷磺酸钠 一水合物; 乙基磺酸 钠盐 一水合物

Database IDs

• CAS Number: 308103-56-2
• EC Number: 226-194-9
• MDL Number: MFCD00150938
• PubChem SID: 162239578; 24870944; 24845281
• PubChem CID: 23680479

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: 248-256 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: ≥98.0% (T); 97%
• Description: anionic
• Linear Formula: CH3CH2SO3Na·H2O

DETAILS

Sigma Aldrich - 473901

Packaging
10 g in glass bottle