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

• ChemBase ID: 798036
• Molecular Formular: C15H13ClFNO4S
• Molecular Mass: 357.7844232
• Monoisotopic Mass: 357.0237848
• SMILES: c1(c(ccc(c1)NC(=O)c1ccc(cc1)F)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H13ClFNO4S/c1-2-22-13-8-7-12(9-14(13)23(16,20)21)18-15(19)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,19)
• InChIKey: GUVYIEGBMBTXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680618-06-8

CALCULATED PROPERTIES

• Acid pKa: 11.750058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.353272
• LogD (pH = 7.4): 3.3532538
• Log P: 3.3532722
• Molar Refractivity: 87.2139 cm^3
• Polarizability: 33.123318 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%