trisodium 4-sulfonatobenzene-1,2-dicarboxylate

• ChemBase ID: 148989
• Molecular Formular: C8H3Na3O7S
• Molecular Mass: 312.13953
• Monoisotopic Mass: 311.92925628
• SMILES: c1cc(c(cc1S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C8H6O7S.3Na/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);;;/q;3*+1/p-3
• InChIKey: IWFDIIDATFUMQH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-sulfonatobenzene-1,2-dicarboxylate
• IUPAC Traditional name: trisodium 4-sulfonatophthalate
• Synonyms: 4-Sulfophthalic acid trisodium salt; 4-磺酰水杨酸 三钠盐

Database IDs

• CAS Number: 3325-08-4
• MDL Number: MFCD00064384
• PubChem SID: 162243159; 24857578
• PubChem CID: 13685749

CALCULATED PROPERTIES

• Acid pKa: -2.849525
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -4.952785
• LogD (pH = 7.4): -7.453083
• Log P: 0.46931836
• Molar Refractivity: 71.7454 cm^3
• Polarizability: 19.654724 Å^3
• Polar Surface Area: 137.46 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: 26-36
• 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: 75%
• Grade: technical grade
• Linear Formula: NaO3SC6H3-1,2-(CO2Na)2

DETAILS

Sigma Aldrich - 292362

Other Notes
Remainder 3-sulfophthalic acid, trisodium salt
Packaging
25 g in glass bottle