methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate

• ChemBase ID: 87828
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: O=C(c1c(cc(c(c1)S(=O)(=O)CC)N)OC)OC
• Canonical SMILES: COC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC
• InChI: InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3
• InChIKey: BBWJVKZAKHIKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate
• Synonyms: Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate; Methyl 4-amino-5-(ethylsulphonyl)-2-methoxybenzoate

Database IDs

• CAS Number: 80036-89-1
• MDL Number: MFCD07787259
• PubChem SID: 162074868
• PubChem CID: 12906443

CALCULATED PROPERTIES

• Acid pKa: 14.984054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3394313
• LogD (pH = 7.4): 0.33943126
• Log P: 0.3394313
• Molar Refractivity: 67.9161 cm^3
• Polarizability: 26.329424 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%