ethyl 2-amino-5-methanesulfonylbenzoate

• ChemBase ID: 264662
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC)c(cc1)N)C
• Canonical SMILES: CCOC(=O)c1cc(ccc1N)S(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S/c1-3-15-10(12)8-6-7(16(2,13)14)4-5-9(8)11/h4-6H,3,11H2,1-2H3
• InChIKey: QFISRMHPNRAZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methanesulfonylbenzoate
• IUPAC Traditional name: ethyl 2-amino-5-methanesulfonylbenzoate
• Synonyms: ethyl 2-amino-5-methanesulfonylbenzoate

Database IDs

• MDL Number: MFCD12159813
• PubChem SID: 164320572
• PubChem CID: 47002256

CALCULATED PROPERTIES

• Acid pKa: 16.462502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99491227
• LogD (pH = 7.4): 0.9949133
• Log P: 0.99491334
• Molar Refractivity: 61.5359 cm^3
• Polarizability: 23.77535 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%