disodium 2-formylbenzene-1,4-disulfonate

• ChemBase ID: 86110
• Molecular Formular: C7H4Na2O7S2
• Molecular Mass: 310.212
• Monoisotopic Mass: 309.91938303
• SMILES: O=Cc1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=Cc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S2.2Na/c8-4-5-3-6(15(9,10)11)1-2-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
• InChIKey: IIHZTHLKMBVIGX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-formylbenzene-1,4-disulfonate
• IUPAC Traditional name: disodium 2-formylbenzene-1,4-disulfonate
• Synonyms: 2,5-Disulphobenzaldehyde sodium salt; Disodium 2-formylbenzene-1,4-disulphonate

Database IDs

• MDL Number: MFCD09029447
• PubChem SID: 162073226
• PubChem CID: 13587922

CALCULATED PROPERTIES

• Acid pKa: -3.352054
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -4.705235
• LogD (pH = 7.4): -4.705236
• Log P: 0.047561593
• Molar Refractivity: 51.6436 cm^3
• Polarizability: 21.564892 Å^3
• Polar Surface Area: 131.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant