sodium 3-(morpholin-4-yl)propane-1-sulfonic acid 3-(morpholin-4-yl)propane-1-sulfonate

• ChemBase ID: 156692
• Molecular Formular: C14H29N2NaO8S2
• Molecular Mass: 440.50843
• Monoisotopic Mass: 440.12630218
• SMILES: C1COCCN1CCCS(=O)(=O)O.C1COCCN1CCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: OS(=O)(=O)CCCN1CCOCC1.[O-]S(=O)(=O)CCCN1CCOCC1.[Na+]
• InChI: InChI=1S/2C7H15NO4S.Na/c2*9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h2*1-7H2,(H,9,10,11);/q;;+1/p-1
• InChIKey: OVCWZKQPQOVIDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(morpholin-4-yl)propane-1-sulfonic acid 3-(morpholin-4-yl)propane-1-sulfonate
• IUPAC Traditional name: sodium MOPS 3-(morpholin-4-yl)propane-1-sulfonate
• Synonyms: 3-(N-Morpholino)propanesulfonic acid hemisodium salt; 4-Morpholinepropanesulfonic acid hemisodium salt; MOPS hemisodium salt; 3-(N-吗啉基)丙磺酸 半钠盐; 4-吗啉丙磺酸 半钠盐; MOPS 半钠盐

Database IDs

• CAS Number: 117961-20-3
• MDL Number: MFCD00079461
• PubChem SID: 162250829
• PubChem CID: 23702141

CALCULATED PROPERTIES

• Acid pKa: -0.9625623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.441244
• LogD (pH = 7.4): -2.9075754
• Log P: -2.4259691
• Molar Refractivity: 48.6143 cm^3
• Polarizability: 19.849308 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 g/mL, clear, colorless
• pKa: 7.2 (25°C)

Safety Information

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

Product Information

• Purity: ≥97.0% (T)
• Impurities: ≤3% water
• Useful pH Range: 6.5 - 7.9
• Empirical Formula (Hill Notation): C7H14.5NO4S · 0.5Na