benzyl 3-(methylsulfamoyl)propanoate

• ChemBase ID: 245432
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(CCC(=O)OCc1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H15NO4S/c1-12-17(14,15)8-7-11(13)16-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
• InChIKey: VUZHNCVQSGGBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(methylsulfamoyl)propanoate
• IUPAC Traditional name: benzyl 3-(methylsulfamoyl)propanoate
• Synonyms: benzyl 3-(methylsulfamoyl)propanoate

Database IDs

• MDL Number: MFCD23144066
• PubChem SID: 164301342
• PubChem CID: 71757713

CALCULATED PROPERTIES

• Acid pKa: 11.25193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4259783
• LogD (pH = 7.4): 0.42592487
• Log P: 0.425979
• Molar Refractivity: 63.2531 cm^3
• Polarizability: 25.65856 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%