sodium 5-amino-4-methoxy-2-nitrobenzene-1-sulfonate

• ChemBase ID: 80098
• Molecular Formular: C7H7N2NaO6S
• Molecular Mass: 270.19505
• Monoisotopic Mass: 269.99225124
• SMILES: S(=O)(=O)(c1c(cc(c(c1)N)OC)[N+](=O)[O-])O[Na]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1N)S(=O)(=O)O[Na]
• InChI: InChI=1S/C7H8N2O6S.Na/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14;/h2-3H,8H2,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: KVJWAYQTZJQCNQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-4-methoxy-2-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 5-amino-4-methoxy-2-nitrobenzenesulfonate
• Synonyms: sodium 5-amino-4-methoxy-2-nitrobenzenesulphonate

Database IDs

• MDL Number: MFCD00276801
• PubChem SID: 162067218
• PubChem CID: 2775801

CALCULATED PROPERTIES

• Acid pKa: 16.603765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.77349967
• LogD (pH = 7.4): 0.7735
• Log P: 0.7735
• Molar Refractivity: 53.9544 cm^3
• Polarizability: 22.65079 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true