sodium 2-methanesulfonamido-3-methylbutanoate

• ChemBase ID: 260404
• Molecular Formular: C6H12NNaO4S
• Molecular Mass: 217.21855
• Monoisotopic Mass: 217.03847315
• SMILES: S(=O)(=O)(NC(C(=O)[O-])C(C)C)C.[Na+]
• Canonical SMILES: CC(C(C(=O)[O-])NS(=O)(=O)C)C.[Na+]
• InChI: InChI=1S/C6H13NO4S.Na/c1-4(2)5(6(8)9)7-12(3,10)11;/h4-5,7H,1-3H3,(H,8,9);/q;+1/p-1
• InChIKey: RNKAUJHGDIYBLS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methanesulfonamido-3-methylbutanoate
• IUPAC Traditional name: sodium 2-methanesulfonamido-3-methylbutanoate
• Synonyms: sodium 2-methanesulfonamido-3-methylbutanoate

Database IDs

• MDL Number: MFCD12197196
• PubChem SID: 164316314
• PubChem CID: 45791574

CALCULATED PROPERTIES

• Acid pKa: 3.4336114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4327118
• LogD (pH = 7.4): -3.7711494
• Log P: -0.3773307
• Molar Refractivity: 53.3748 cm^3
• Polarizability: 17.658756 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -2.626

Product Information

• Purity: 95%