3-methoxy-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 237980
• Molecular Formular: C7H8N2O5S
• Molecular Mass: 232.21382
• Monoisotopic Mass: 232.01539237
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)OC)N
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O5S/c1-14-7-4-5(15(8,12)13)2-3-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)
• InChIKey: ITLDNUYYVVFHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3-methoxy-4-nitrobenzenesulfonamide
• Synonyms: 3-methoxy-4-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18398361
• PubChem SID: 164293890
• PubChem CID: 63677727

CALCULATED PROPERTIES

• Acid pKa: 9.490754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3615502
• LogD (pH = 7.4): 0.35848147
• Log P: 0.36158952
• Molar Refractivity: 52.0038 cm^3
• Polarizability: 20.207487 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%