sodium 4-formylbenzene-1-sulfonate

• ChemBase ID: 796437
• Molecular Formular: C7H5NaO4S
• Molecular Mass: 208.16697
• Monoisotopic Mass: 207.98062392
• SMILES: c1(ccc(cc1)C=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H6O4S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
• InChIKey: FZPPRCKGVCCJSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-formylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-formylbenzenesulfonate
• Synonyms: SodiuM 4-forMylbenzenesulfonate

Database IDs

• CAS Number: 13736-22-6

CALCULATED PROPERTIES

• Acid pKa: -2.5841715
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5097431
• LogD (pH = 7.4): -1.5097439
• Log P: 0.8666549
• Molar Refractivity: 42.1428 cm^3
• Polarizability: 16.809057 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%