sodium 5-formyl-2-methoxybenzene-1-sulfonate

• ChemBase ID: 76146
• Molecular Formular: C8H7NaO5S
• Molecular Mass: 238.19295
• Monoisotopic Mass: 237.99118861
• SMILES: O=Cc1ccc(c(c1)S(=O)(=O)[O-])OC.[Na+]
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)[O-])C=O.[Na+]
• InChI: InChI=1S/C8H8O5S.Na/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
• InChIKey: MGJFLYWFXJHHSI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-formyl-2-methoxybenzene-1-sulfonate
• IUPAC Traditional name: sodium 5-formyl-2-methoxybenzenesulfonate
• Synonyms: Sodium 5-formyl-2-methoxybenzenesulphonate 96%

Database IDs

• CAS Number: 5393-59-9
• MDL Number: MFCD00143336
• PubChem SID: 162041061
• PubChem CID: 3521053

CALCULATED PROPERTIES

• Acid pKa: -2.6055868
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6674144
• LogD (pH = 7.4): -1.6674151
• Log P: 0.7089836
• Molar Refractivity: 48.606 cm^3
• Polarizability: 19.369656 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true