ethyl 3-amino-5-methanesulfonylbenzoate

• ChemBase ID: 236398
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC)cc(c1)N)C
• Canonical SMILES: CCOC(=O)c1cc(N)cc(c1)S(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S/c1-3-15-10(12)7-4-8(11)6-9(5-7)16(2,13)14/h4-6H,3,11H2,1-2H3
• InChIKey: QZMLZMQSVLHFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-methanesulfonylbenzoate
• IUPAC Traditional name: ethyl 3-amino-5-methanesulfonylbenzoate
• Synonyms: ethyl 3-amino-5-methanesulfonylbenzoate

Database IDs

• MDL Number: MFCD16059719
• PubChem SID: 164292308
• PubChem CID: 61608684

CALCULATED PROPERTIES

• Acid pKa: 19.673693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34490094
• LogD (pH = 7.4): 0.34491315
• Log P: 0.34491333
• Molar Refractivity: 61.5359 cm^3
• Polarizability: 23.774878 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%