2-ethoxy-5-(3-methyl-4-nitrobenzamido)benzene-1-sulfonyl chloride

• ChemBase ID: 798011
• Molecular Formular: C16H15ClN2O6S
• Molecular Mass: 398.8181
• Monoisotopic Mass: 398.03393489
• SMILES: c1(c(ccc(c1)NC(=O)c1cc(c(cc1)[N+](=O)[O-])C)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H15ClN2O6S/c1-3-25-14-7-5-12(9-15(14)26(17,23)24)18-16(20)11-4-6-13(19(21)22)10(2)8-11/h4-9H,3H2,1-2H3,(H,18,20)
• InChIKey: GUIIJXZEFJKGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(3-methyl-4-nitrobenzamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-ethoxy-5-(3-methyl-4-nitrobenzamido)benzenesulfonyl chloride
• Synonyms: 2-Ethoxy-5-(3-methyl-4-nitro-benzoylamino)-benzenesulfonyl chloride

Database IDs

• CAS Number: 680618-07-9

CALCULATED PROPERTIES

• Acid pKa: 10.739808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6639736
• LogD (pH = 7.4): 3.6637874
• Log P: 3.663976
• Molar Refractivity: 98.3592 cm^3
• Polarizability: 37.114838 Å^3
• Polar Surface Area: 115.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%