benzyl 3-sulfamoylpropanoate

• ChemBase ID: 240155
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(CCC(=O)OCc1ccccc1)N
• Canonical SMILES: O=C(CCS(=O)(=O)N)OCc1ccccc1
• InChI: InChI=1S/C10H13NO4S/c11-16(13,14)7-6-10(12)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,13,14)
• InChIKey: AJSGWPZFURVXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392071
• PubChem SID: 164296065
• PubChem CID: 71756474

CALCULATED PROPERTIES

• Acid pKa: 11.019834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20230176
• LogD (pH = 7.4): 0.20221059
• Log P: 0.20230292
• Molar Refractivity: 58.3564 cm^3
• Polarizability: 23.829617 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%