methyl 3-sulfamoylpropanoate

• ChemBase ID: 244560
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(CCC(=O)OC)N
• Canonical SMILES: COC(=O)CCS(=O)(=O)N
• InChI: InChI=1S/C4H9NO4S/c1-9-4(6)2-3-10(5,7)8/h2-3H2,1H3,(H2,5,7,8)
• InChIKey: ICTSDDRYJKMPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfamoylpropanoate
• IUPAC Traditional name: methyl 3-sulfamoylpropanoate
• Synonyms: methyl 3-sulfamoylpropanoate

Database IDs

• MDL Number: MFCD09734097
• PubChem SID: 164300470
• PubChem CID: 16787339

CALCULATED PROPERTIES

• Acid pKa: 11.019895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5221714
• LogD (pH = 7.4): -1.5222625
• Log P: -1.5221702
• Molar Refractivity: 33.7438 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

• Hydrophobicity(logP): -1.013

Product Information

• Purity: 95%