(2-hydroxy-4-nitrophenyl)oxidanesulfonic acid

• ChemBase ID: 295878
• Molecular Formular: C6H5NO7S
• Molecular Mass: 235.1714
• Monoisotopic Mass: 234.97867251
• SMILES: c1cc(c(cc1[N+](=O)[O-])O)OS(=O)(=O)O
• Canonical SMILES: Oc1cc(ccc1OS(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
• InChIKey: ZVUSRLPQGXIZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-4-nitrophenyl)oxidanesulfonic acid
• IUPAC Traditional name: (2-hydroxy-4-nitrophenyl)oxidanesulfonic acid
• Synonyms: 4-Nitrocatechol sulfate dipotassium salt dihydrate; 4-硝基儿茶酚硫酸二钾盐二水合物

Database IDs

• CAS Number: 14528-64-4
• EC Number: 238-550-0
• MDL Number: MFCD00149509
• Beilstein Number: 3805018
• PubChem SID: 180681409
• PubChem CID: 182042

CALCULATED PROPERTIES

• Acid pKa: -2.8948913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.89593464
• LogD (pH = 7.4): -0.9204799
• Log P: 1.480786
• Molar Refractivity: 46.3321 cm^3
• Polarizability: 18.518703 Å^3
• Polar Surface Area: 126.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• Substrate for aryl sulfatase: Clin. Chem., 24, 1305 (1978).