disodium 4-formylbenzene-1,3-disulfonate hydrate

• ChemBase ID: 145469
• Molecular Formular: C7H6Na2O8S2
• Molecular Mass: 328.22728
• Monoisotopic Mass: 327.92994771
• SMILES: c1cc(c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])C=O.O.[Na+].[Na+]
• Canonical SMILES: O=Cc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C7H6O7S2.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: YKJQVLWZGODFIH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-formylbenzene-1,3-disulfonate hydrate
• IUPAC Traditional name: disodium 4-formylbenzene-1,3-disulfonate hydrate
• Synonyms: Benzaldehyde 2,4-disulfonic acid disodium salt; Sodium 4-formylbenzene-1,3-disulfonate; 4-Formylbenzene-1,3-disulfonic acid disodium salt hydrate

Database IDs

• CAS Number: 207291-88-1
• EC Number: 251-551-0
• MDL Number: MFCD00150711
• PubChem SID: 24853842; 162239674
• PubChem CID: 17749111

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HCOC6H3(SO3Na)2 · xH2O

DETAILS

Sigma Aldrich - 230901

Packaging
10, 50 g in glass bottle