(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid

• ChemBase ID: 1571
• Molecular Formular: C6H5NO7S
• Molecular Mass: 235.1714
• Monoisotopic Mass: 234.97867251
• SMILES: S(=O)(=O)(Oc1cc([N+](=O)[O-])ccc1O)O
• Canonical SMILES: Oc1ccc(cc1OS(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
• InChIKey: XMCCOOONGGUOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-5-nitrophenyl)oxidanesulfonic acid
• IUPAC Traditional name: (2-hydroxy-5-nitrophenyl)oxidanesulfonic acid
• Synonyms: N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium

Database IDs

• PubChem SID: 46505967; 160965028
• PubChem CID: 165879

CALCULATED PROPERTIES

JChem

• Acid pKa: -3.001355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8978543
• LogD (pH = 7.4): -1.0446646
• Log P: 1.480786
• Molar Refractivity: 47.3363 cm^3
• Polarizability: 18.518404 Å^3
• Polar Surface Area: 129.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.63
• LOG S: -2.32
• Solubility (Water): 1.14e+00 g/l

DETAILS

DrugBank - DB01800

Drug information: experimental