N-[(4-methoxyphenyl)methoxy]-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 290126
• Molecular Formular: C14H14N2O6S
• Molecular Mass: 338.33576
• Monoisotopic Mass: 338.05725718
• SMILES: O=S(=O)(c1ccccc1[N+](=O)[O-])NOCc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)CONS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O6S/c1-21-12-8-6-11(7-9-12)10-22-15-23(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
• InChIKey: MTVNGWUZKIOSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methoxy]-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methoxy]-2-nitrobenzenesulfonamide
• Synonyms: N-((4-Methoxybenzyl)oxy)-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 1384122-86-4
• PubChem SID: 180675657
• PubChem CID: 70700272

CALCULATED PROPERTIES

• Acid pKa: 8.046224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4694867
• LogD (pH = 7.4): 2.8237998
• Log P: 2.4608417
• Molar Refractivity: 81.8591 cm^3
• Polarizability: 32.22147 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%