sodium 2-(morpholin-4-yl)ethane-1-sulfonic acid 2-(morpholin-4-yl)ethane-1-sulfonate

• ChemBase ID: 155543
• Molecular Formular: C12H25N2NaO8S2
• Molecular Mass: 412.45527
• Monoisotopic Mass: 412.09500205
• SMILES: C1COCCN1CCS(=O)(=O)O.C1COCCN1CCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: OS(=O)(=O)CCN1CCOCC1.[O-]S(=O)(=O)CCN1CCOCC1.[Na+]
• InChI: InChI=1S/2C6H13NO4S.Na/c2*8-12(9,10)6-3-7-1-4-11-5-2-7;/h2*1-6H2,(H,8,9,10);/q;;+1/p-1
• InChIKey: KHQSUKMBWPKXOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(morpholin-4-yl)ethane-1-sulfonic acid 2-(morpholin-4-yl)ethane-1-sulfonate
• IUPAC Traditional name: sodium mes (buffer) 4-morpholineethanesulfonate
• Synonyms: 2-(N-Morpholino)ethanesulfonic acid hemisodium salt; 4-Morpholineethanesulfonic acid hemisodium salt; MES hemisodium salt; 2-(N-吗啉基)乙磺酸 半钠盐; 4-吗啉乙磺酸 半钠盐; MES 半钠盐

Database IDs

• CAS Number: 117961-21-4
• MDL Number: MFCD00079460
• PubChem SID: 162249681; 24897296; 24896538
• PubChem CID: 53393467

CALCULATED PROPERTIES

• Acid pKa: -1.5187938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5209346
• LogD (pH = 7.4): -3.1313899
• Log P: -2.4859738
• Molar Refractivity: 43.7489 cm^3
• Polarizability: 18.032785 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: dry powder
• 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: ≥98% (titration)
• Impurities: ≤8% water content (Karl Fischer)
• Cation Traces: Pb: ≤5 ppm
• Useful pH Range: 5.5 - 6.7
• Empirical Formula (Hill Notation): C6H13NO4S·0.5Na

DETAILS

Sigma Aldrich - M0164

Packaging
foil pouches
Reconstitution
Contents of each pouch dissolved in 1 liter deionized water will yield 0.1 M sodium MES buffer, pH 6.1 at 25°C.