sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate

• ChemBase ID: 147281
• Molecular Formular: C6H11NaO5S
• Molecular Mass: 218.20331
• Monoisotopic Mass: 218.02248873
• SMILES: C=CCOCC(CS(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: C=CCOCC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1
• InChIKey: CJGJYOBXQLCLRG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate
• IUPAC Traditional name: sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate
• Synonyms: 3-Allyloxy-2-hydroxy-1-propanesulfonic acid sodium salt solution; 3-烯丙氧基-2-羟基-1-丙磺酸 钠盐 溶液

Database IDs

• CAS Number: 52556-42-0
• MDL Number: MFCD00080396
• PubChem SID: 162241471; 24865645
• PubChem CID: 23677323

CALCULATED PROPERTIES

• Acid pKa: -0.9696529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1306088
• LogD (pH = 7.4): -3.1306436
• Log P: -0.754245
• Molar Refractivity: 41.7023 cm^3
• Polarizability: 17.533108 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.17 g/mL at 25 °C
• Refractive Index: n20/D 1.394

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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

Product Information

• Concentration: 40 wt. % in H2O
• Linear Formula: H2C=CHCH2OCH2CH(OH)CH2SO3Na

DETAILS

Sigma Aldrich - 409421

Packaging
1 L in glass bottle
250 mL in poly bottle