N-(benzyloxy)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 290125
• Molecular Formular: C13H12N2O5S
• Molecular Mass: 308.30978
• Monoisotopic Mass: 308.04669249
• SMILES: O=S(=O)(c1ccccc1[N+](=O)[O-])NOCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NOCc1ccccc1
• InChI: InChI=1S/C13H12N2O5S/c16-15(17)12-8-4-5-9-13(12)21(18,19)14-20-10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: HMDOHALMCRHCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzyloxy)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(benzyloxy)-2-nitrobenzenesulfonamide
• Synonyms: N-(Benzyloxy)-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 77925-80-5
• PubChem SID: 180675656
• PubChem CID: 9839578

CALCULATED PROPERTIES

• Acid pKa: 8.046224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.61802
• LogD (pH = 7.4): 2.5852582
• Log P: 2.6185129
• Molar Refractivity: 75.3959 cm^3
• Polarizability: 29.670614 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%