2-(N-methylethanesulfonamido)acetic acid

• ChemBase ID: 235190
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(N(CC(=O)O)C)CC
• Canonical SMILES: CCS(=O)(=O)N(CC(=O)O)C
• InChI: InChI=1S/C5H11NO4S/c1-3-11(9,10)6(2)4-5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: OLAMHKTVMOHSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylethanesulfonamido)acetic acid
• IUPAC Traditional name: (N-methylethanesulfonamido)acetic acid
• Synonyms: 2-(N-methylethanesulfonamido)acetic acid

Database IDs

• MDL Number: MFCD09050994
• PubChem SID: 164291100
• PubChem CID: 16778503

CALCULATED PROPERTIES

• Acid pKa: 3.3421948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2436576
• LogD (pH = 7.4): -4.5177326
• Log P: -1.1009169
• Molar Refractivity: 38.8173 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%