4-nitrobenzene-1-sulfonic acid

• ChemBase ID: 175193
• Molecular Formular: C6H5NO5S
• Molecular Mass: 203.1726
• Monoisotopic Mass: 202.98884327
• SMILES: c1c(ccc(c1)S(=O)(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
• InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: polyvinyl acetate
• Synonyms: p-Nitrobenzenesulfonic Acid Hydrate; 4-Nitrophenylsulfonic Acid Hydrate; NSC 5376; p-Nitrophenylsulfonic Acid Hydrate; 4-Nitrobenzenesulfonic Acid Hydrate

Database IDs

• CAS Number: 138-42-1
• PubChem SID: 164231103
• PubChem CID: 8740

CALCULATED PROPERTIES

• Acid pKa: -3.041693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 44.0052 cm^3
• Polarizability: 17.009708 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493570

4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.

REFERENCES

• Jia, J.H., et al.: Chemistry, 52, 2171 (2009)