tert-butyl 2-{4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonamido}acetate

• ChemBase ID: 288582
• Molecular Formular: C19H21ClFNO5S
• Molecular Mass: 429.8901432
• Monoisotopic Mass: 429.08129968
• SMILES: O=C(OC(C)(C)C)CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
• Canonical SMILES: O=C(OC(C)(C)C)CNS(=O)(=O)c1ccc(cc1)OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFNO5S/c1-19(2,3)27-18(23)11-22-28(24,25)16-8-6-15(7-9-16)26-12-13-4-5-14(21)10-17(13)20/h4-10,22H,11-12H2,1-3H3
• InChIKey: HMVFUCVLFRWECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonamido}acetate
• IUPAC Traditional name: tert-butyl 2-{4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonamido}acetate
• Synonyms: tert-Butyl 2-(4-((2-chloro-4-fluorobenzyl)oxy)phenylsulfonamido)acetate

Database IDs

• CAS Number: 1206677-71-5
• PubChem SID: 180674113
• PubChem CID: 44228961

CALCULATED PROPERTIES

• Acid pKa: 10.408777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7943335
• LogD (pH = 7.4): 3.7939613
• Log P: 3.7943382
• Molar Refractivity: 103.8689 cm^3
• Polarizability: 41.188206 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%