potassium 3-(prop-2-enoyloxy)propane-1-sulfonate

• ChemBase ID: 150527
• Molecular Formular: C6H9KO5S
• Molecular Mass: 232.29596
• Monoisotopic Mass: 231.98077607
• SMILES: C=CC(=O)OCCCS(=O)(=O)[O-].[K+]
• Canonical SMILES: C=CC(=O)OCCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
• InChIKey: VSFOXJWBPGONDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-(prop-2-enoyloxy)propane-1-sulfonate
• IUPAC Traditional name: potassium 3-(prop-2-enoyloxy)propane-1-sulfonate
• Synonyms: 3-Sulfopropyl acrylate potassium salt; 3-磺丙基丙烯酸盐 钾盐

Database IDs

• CAS Number: 31098-20-1
• EC Number: 250-465-0
• MDL Number: MFCD00010138
• PubChem SID: 162244688; 24855145
• PubChem CID: 23663682

CALCULATED PROPERTIES

• Acid pKa: -1.0920413
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3839474
• LogD (pH = 7.4): -2.3839734
• Log P: -0.0075748735
• Molar Refractivity: 40.4905 cm^3
• Polarizability: 17.002708 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 °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

• Linear Formula: H2C=CHCO2(CH2)3SO3K

DETAILS

Sigma Aldrich - 251631

Packaging
100, 500 g in glass bottle