5-(4-chlorobenzamido)-2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 798037
• Molecular Formular: C15H13Cl2NO4S
• Molecular Mass: 374.23902
• Monoisotopic Mass: 372.99423426
• SMILES: c1(c(ccc(c1)NC(=O)c1ccc(cc1)Cl)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2NO4S/c1-2-22-13-8-7-12(9-14(13)23(17,20)21)18-15(19)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,18,19)
• InChIKey: XSDRDPBHLIDKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorobenzamido)-2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(4-chlorobenzamido)-2-ethoxybenzenesulfonyl chloride
• Synonyms: 5-(4-Chloro-benzoylamino)-2-ethoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 80617-88-3

CALCULATED PROPERTIES

• Acid pKa: 11.974844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8146148
• LogD (pH = 7.4): 3.814604
• Log P: 3.814615
• Molar Refractivity: 91.8023 cm^3
• Polarizability: 35.300625 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%