potassium 2-(morpholin-4-yl)ethane-1-sulfonate

• ChemBase ID: 133379
• Molecular Formular: C6H12KNO4S
• Molecular Mass: 233.32708
• Monoisotopic Mass: 233.01241055
• SMILES: C1COCCN1CCS(=O)(=O)[O-].[K+]
• Canonical SMILES: [O-]S(=O)(=O)CCN1CCOCC1.[K+]
• InChI: InChI=1S/C6H13NO4S.K/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
• InChIKey: IMFIKFZWLAWMQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(morpholin-4-yl)ethane-1-sulfonate
• IUPAC Traditional name: potassium 4-morpholineethanesulfonate
• Synonyms: MES potassium salt; 2-(N-Morpholino)ethanesulfonic acid potassium salt; 4-Morpholineethanesulfonic acid potassium salt; 2-(N-吗啉基)乙磺酸 钾盐; 4-吗啉乙磺酸 钾盐; MES 钾盐

Database IDs

• CAS Number: 39946-25-3
• MDL Number: MFCD00069752
• PubChem SID: 24896577; 162227656
• PubChem CID: 23702142

CALCULATED PROPERTIES

• Acid pKa: -1.5187938
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5209346
• LogD (pH = 7.4): -3.1313899
• Log P: -2.4859738
• Molar Refractivity: 42.6272 cm^3
• Polarizability: 17.916405 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.35 g/mL, clear, colorless
• pKa: 6.1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (titration); ≥99.0% (T)
• Impurities: ≤1% water
• pH Range: 5.5 - 6.7
• Useful pH Range: 5.5 - 6.7
• Empirical Formula (Hill Notation): C6H12KNO4S