ethyl 4-methanesulfonamidobenzoate

• ChemBase ID: 58898
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S/c1-3-15-10(12)8-4-6-9(7-5-8)11-16(2,13)14/h4-7,11H,3H2,1-2H3
• InChIKey: AOBNSCYTCGBVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methanesulfonamidobenzoate
• IUPAC Traditional name: ethyl 4-methanesulfonamidobenzoate
• Synonyms: Ethyl 4-methanesulfonamidobenzoate

Database IDs

• CAS Number: 7151-77-1
• MDL Number: MFCD00025051
• PubChem SID: 162063661
• PubChem CID: 250654

CALCULATED PROPERTIES

• Acid pKa: 8.476546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.706264
• LogD (pH = 7.4): 0.6758372
• Log P: 0.7066699
• Molar Refractivity: 59.5151 cm^3
• Polarizability: 23.799442 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 -133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%