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

• ChemBase ID: 798046
• Molecular Formular: C15H13ClN2O6S
• Molecular Mass: 384.79152
• Monoisotopic Mass: 384.01828483
• SMILES: c1(c(ccc(c1)NC(=O)c1ccc(cc1)[N+](=O)[O-])OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13ClN2O6S/c1-2-24-13-8-5-11(9-14(13)25(16,22)23)17-15(19)10-3-6-12(7-4-10)18(20)21/h3-9H,2H2,1H3,(H,17,19)
• InChIKey: XJRYPCNUGBBNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680617-98-5

CALCULATED PROPERTIES

• Acid pKa: 10.543244
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1505508
• LogD (pH = 7.4): 3.1502578
• Log P: 3.1505544
• Molar Refractivity: 93.318 cm^3
• Polarizability: 35.36374 Å^3
• Polar Surface Area: 115.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%