sodium 2-(methylamino)ethane-1-sulfonate

• ChemBase ID: 291803
• Molecular Formular: C3H8NNaO3S
• Molecular Mass: 161.15529
• Monoisotopic Mass: 161.0122584
• SMILES: [Na+].CNCCS(=O)(=O)[O-]
• Canonical SMILES: CNCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);/q;+1/p-1
• InChIKey: KKDONKAYVYTWGY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(methylamino)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(methylamino)ethanesulfonate
• Synonyms: Sodium 2-(methylamino)ethanesulfonate

Database IDs

• CAS Number: 4316-74-9
• MDL Number: MFCD00066598
• PubChem SID: 180677334
• PubChem CID: 23684896

CALCULATED PROPERTIES

• Acid pKa: -1.5390908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3910577
• LogD (pH = 7.4): -2.3949275
• Log P: -2.3910108
• Molar Refractivity: 28.258 cm^3
• Polarizability: 12.412745 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%