methyl 2-sulfamoylacetate

• ChemBase ID: 273007
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: S(=O)(=O)(CC(=O)OC)N
• Canonical SMILES: COC(=O)CS(=O)(=O)N
• InChI: InChI=1S/C3H7NO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3,(H2,4,6,7)
• InChIKey: SJPYIEJWHOYGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfamoylacetate
• IUPAC Traditional name: methyl 2-sulfamoylacetate
• Synonyms: methyl 2-sulfamoylacetate

Database IDs

• MDL Number: MFCD12783412
• PubChem SID: 164328917
• PubChem CID: 21287077

CALCULATED PROPERTIES

• Acid pKa: 9.369621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4548564
• LogD (pH = 7.4): -1.4589065
• Log P: -1.4548045
• Molar Refractivity: 29.292 cm^3
• Polarizability: 12.596019 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): -1.313

Product Information

• Purity: 95%