ethyl 2-(4-methanesulfonyl-2-nitrophenoxy)acetate

• ChemBase ID: 275435
• Molecular Formular: C11H13NO7S
• Molecular Mass: 303.28842
• Monoisotopic Mass: 303.04127276
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C11H13NO7S/c1-3-18-11(13)7-19-10-5-4-8(20(2,16)17)6-9(10)12(14)15/h4-6H,3,7H2,1-2H3
• InChIKey: CHAIMYYZHKZYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methanesulfonyl-2-nitrophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-methanesulfonyl-2-nitrophenoxy)acetate
• Synonyms: ethyl 2-(4-methanesulfonyl-2-nitrophenoxy)acetate

Database IDs

• MDL Number: MFCD02976193
• PubChem SID: 164331345
• PubChem CID: 1543572

CALCULATED PROPERTIES

• Acid pKa: 19.692358
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5765526
• LogD (pH = 7.4): 0.5765526
• Log P: 0.5765526
• Molar Refractivity: 69.4518 cm^3
• Polarizability: 27.215046 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%