disodium 2-(sulfonatooxy)benzoate

• ChemBase ID: 154284
• Molecular Formular: C7H4Na2O6S
• Molecular Mass: 262.1476
• Monoisotopic Mass: 261.95239741
• SMILES: c1ccc(c(c1)C(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H6O6S.2Na/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;2*+1/p-2
• InChIKey: MHLQQQGNMJCVEB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(sulfonatooxy)benzoate
• IUPAC Traditional name: disodium 2-(sulfonatooxy)benzoate
• Synonyms: 2-(Sulfooxy)benzoic acid disodium salt; Salicylsulfuric acid disodium salt; 5-Sulfosalicylic acid disodium salt; Salicylsulfonic acid disodium salt; Salicyl sulfate disodium salt; 5-Sulfosalicylic acid 二钠盐; Salicylsulfonic acid 二钠盐

Database IDs

• CAS Number: 56343-01-2
• MDL Number: MFCD01311881
• PubChem SID: 162248423
• PubChem CID: 66645455

CALCULATED PROPERTIES

• Acid pKa: -2.537751
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6419802
• LogD (pH = 7.4): -4.93508
• Log P: 0.85195005
• Molar Refractivity: 55.0023 cm^3
• Polarizability: 18.011965 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H4Na2O6S

DETAILS

Sigma Aldrich - UC301

Biochem/physiol Actions
Phase II metabolite of aspirin; analgesic; anti-inflammatory.