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

• ChemBase ID: 798049
• Molecular Formular: C16H13ClN2O4S
• Molecular Mass: 364.80342
• Monoisotopic Mass: 364.02845559
• SMILES: c1(c(ccc(c1)NC(=O)c1ccc(cc1)C#N)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H13ClN2O4S/c1-2-23-14-8-7-13(9-15(14)24(17,21)22)19-16(20)12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: HTEWIFIYUSISGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680618-02-4

CALCULATED PROPERTIES

• Acid pKa: 11.719419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0666664
• LogD (pH = 7.4): 3.0666468
• Log P: 3.0666666
• Molar Refractivity: 92.7191 cm^3
• Polarizability: 35.22462 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%