potassium 3-[(2-methylprop-2-enoyl)oxy]propane-1-sulfonate

• ChemBase ID: 140048
• Molecular Formular: C7H11KO5S
• Molecular Mass: 246.32254
• Monoisotopic Mass: 245.99642613
• SMILES: CC(=C)C(=O)OCCCS(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(C(=C)C)OCCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C7H12O5S.K/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1
• InChIKey: PNOXUQIZPBURMT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-[(2-methylprop-2-enoyl)oxy]propane-1-sulfonate
• IUPAC Traditional name: potassium 3-[(2-methylprop-2-enoyl)oxy]propane-1-sulfonate
• Synonyms: 3-Sulfopropyl methacrylate potassium salt; 甲基丙烯酸 3-磺酸丙酯 钾盐

Database IDs

• CAS Number: 31098-21-2
• EC Number: 250-466-6
• MDL Number: MFCD00010139
• PubChem SID: 24855146; 162234293
• PubChem CID: 23682747

CALCULATED PROPERTIES

• Acid pKa: -0.9756625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9883888
• LogD (pH = 7.4): -1.9884228
• Log P: 0.3879756
• Molar Refractivity: 44.8476 cm^3
• Polarizability: 18.813217 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: H2C=C(CH3)CO2(CH2)3SO3K

DETAILS

Sigma Aldrich - 251658

Packaging
100, 500 g in glass bottle