sodium 3-nitrobenzene-1-sulfonic acid

• ChemBase ID: 796788
• Molecular Formular: C6H5NNaO5S+
• Molecular Mass: 226.16237
• Monoisotopic Mass: 225.97861255
• SMILES: [Na+].c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1
• InChIKey: LJRGBERXYNQPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: sodium 3-nitrobenzenesulfonic acid
• Synonyms: 3-Nitrobenzenesulfonic acid sodiuM salt

Database IDs

• CAS Number: 127-68-4

CALCULATED PROPERTIES

• Acid pKa: -2.9313974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 43.001 cm^3
• Polarizability: 17.00931 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%