sodium 2-methanesulfonamidoacetate

• ChemBase ID: 255383
• Molecular Formular: C3H6NNaO4S
• Molecular Mass: 175.13881
• Monoisotopic Mass: 174.99152296
• SMILES: S(=O)(=O)(NCC(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)CNS(=O)(=O)C.[Na+]
• InChI: InChI=1S/C3H7NO4S.Na/c1-9(7,8)4-2-3(5)6;/h4H,2H2,1H3,(H,5,6);/q;+1/p-1
• InChIKey: KWLQFYHCUCYLNE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methanesulfonamidoacetate
• IUPAC Traditional name: sodium 2-methanesulfonamidoacetate
• Synonyms: sodium [(methylsulfonyl)amino]acetate

Database IDs

• MDL Number: MFCD10639458
• PubChem SID: 164311293
• PubChem CID: 42952152

CALCULATED PROPERTIES

• Acid pKa: 2.9782135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3159747
• LogD (pH = 7.4): -5.3106737
• Log P: -1.8335901
• Molar Refractivity: 39.8853 cm^3
• Polarizability: 12.255765 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -3.863

Product Information

• Purity: 95%