ethyl 2-sulfamoylacetate

• ChemBase ID: 246093
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(CC(=O)OCC)N
• Canonical SMILES: CCOC(=O)CS(=O)(=O)N
• InChI: InChI=1S/C4H9NO4S/c1-2-9-4(6)3-10(5,7)8/h2-3H2,1H3,(H2,5,7,8)
• InChIKey: MBUPBHNRKOZUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12783410
• PubChem SID: 164302003
• PubChem CID: 12225113

CALCULATED PROPERTIES

• Acid pKa: 9.362816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0980493
• LogD (pH = 7.4): -1.102163
• Log P: -1.0979966
• Molar Refractivity: 34.0406 cm^3
• Polarizability: 14.392111 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.784

Product Information

• Purity: 95%