disodium 4-formylbenzene-1,3-disulfonate

• ChemBase ID: 110603
• Molecular Formular: C7H4Na2O7S2
• Molecular Mass: 310.212
• Monoisotopic Mass: 309.91938303
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(C=O)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S2.2Na/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
• InChIKey: UUKHCUPMVISNFW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-formylbenzene-1,3-disulfonate
• IUPAC Traditional name: disodium 4-formylbenzene-1,3-disulfonate; dipotassium 4-formylbenzene-1,3-disulfonate
• Synonyms: Sodium 4-formylbenzene-1,3-disulfonate; BENZALDEHYDE-2,4-DISULFONIC ACID SODIUM SALT TECHNICAL GRADE

Database IDs

• CAS Number: 33513-44-9
• EC Number: 251-551-0
• MDL Number: MFCD00043913
• PubChem SID: 162096476
• PubChem CID: 169512

CALCULATED PROPERTIES

• Acid pKa: -3.3511982
• 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: 21.565079 Å^3
• Polar Surface Area: 131.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05215681

MP Biomedicals Rare Chemical collection