4-methoxy-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 247543
• Molecular Formular: C7H8N2O5S
• Molecular Mass: 232.21382
• Monoisotopic Mass: 232.01539237
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)
• InChIKey: JESBYSXPKUMFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08163434
• PubChem SID: 164303453
• PubChem CID: 89910

CALCULATED PROPERTIES

• Acid pKa: 10.005834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3615775
• LogD (pH = 7.4): 0.36063722
• Log P: 0.36158952
• Molar Refractivity: 52.0038 cm^3
• Polarizability: 20.206635 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%