sodium 2-methylprop-2-ene-1-sulfonate

• ChemBase ID: 145748
• Molecular Formular: C4H7NaO3S
• Molecular Mass: 158.15135
• Monoisotopic Mass: 158.00135937
• SMILES: CC(=C)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(=C)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1
• InChIKey: SZHIIIPPJJXYRY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methylprop-2-ene-1-sulfonate
• IUPAC Traditional name: sodium 2-methylprop-2-ene-1-sulfonate
• Synonyms: 2-Methyl-2-propene-1-sulfonic acid sodium salt; 2-甲基-2-丙烯-1-磺酸 钠盐

Database IDs

• CAS Number: 1561-92-8
• EC Number: 216-341-5
• MDL Number: MFCD00065344
• PubChem SID: 162239950; 24851200
• PubChem CID: 23663624

CALCULATED PROPERTIES

• Acid pKa: -0.9897494
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2099388
• LogD (pH = 7.4): -2.2099717
• Log P: 0.16642675
• Molar Refractivity: 28.9783 cm^3
• Polarizability: 12.447239 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 98%
• Linear Formula: H2C=C(CH3)CH2SO3Na

DETAILS

Sigma Aldrich - 186082

Packaging
250 g in poly bottle