sodium 2-hydroxyethane-1-sulfonate

• ChemBase ID: 102978
• Molecular Formular: C2H5NaO4S
• Molecular Mass: 148.11347
• Monoisotopic Mass: 147.98062392
• SMILES: [Na+].OCCS(=O)(=O)[O-]
• Canonical SMILES: OCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1
• InChIKey: LADXKQRVAFSPTR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxyethane-1-sulfonate
• IUPAC Traditional name: potassium 2-hydroxyethanesulfonate; sodium isethionate
• Synonyms: 2-Hydroxyethanesulfonic acid sodium salt; ISETHIONIC ACID SODIUM SALT; Isethionic acid sodium salt; Sodium isethionate; Sodium 2-hydroxyethanesulfonate; 2-HYDROXYETHANESULFONIC ACID, NA SALT, PRACT; 2-羟基乙磺酸 钠盐; 羟乙磺酸 钠盐; 羟乙基磺酸钠盐

Database IDs

• CAS Number: 1562-00-1
• EC Number: 216-343-6
• MDL Number: MFCD00007534
• Beilstein Number: 3633992
• PubChem SID: 162090292; 24853163
• PubChem CID: 517063

CALCULATED PROPERTIES

• Acid pKa: -1.4437075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8746734
• LogD (pH = 7.4): -3.874685
• Log P: -2.9093919
• Molar Refractivity: 21.8259 cm^3
• Polarizability: 9.816424 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 183-197°C; 191-194 °C(lit.); 191-194°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KI7700000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Linear Formula: HOCH2CH2SO3Na

DETAILS

MP Biomedicals - 05213591

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150133

Sodium Salt
Crystalline
Purity: 98%
Skin and mucous-membrane irritant

Sigma Aldrich - 220078

Packaging
1 kg in poly bottle
25 g in poly bottle