4-sulfobenzene-1,2-dicarboxylic acid amine

• ChemBase ID: 158532
• Molecular Formular: C8H9NO7S
• Molecular Mass: 263.22456
• Monoisotopic Mass: 263.00997263
• SMILES: c1cc(c(cc1S(=O)(=O)O)C(=O)O)C(=O)O.N
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)S(=O)(=O)O.N
• InChI: InChI=1S/C8H6O7S.H3N/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);1H3
• InChIKey: KOLYQQQBGYNKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfobenzene-1,2-dicarboxylic acid amine
• IUPAC Traditional name: 4-sulfobenzene-1,2-dicarboxylic acid amine
• Synonyms: 4-Sulfophthalic acid triammonium salt; 4-磺酰水杨酸 三铵盐

Database IDs

• CAS Number: 22411-24-1
• MDL Number: MFCD00134235
• PubChem SID: 162252668; 24862317
• PubChem CID: 14122560

CALCULATED PROPERTIES

• Acid pKa: -2.849525
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.952785
• LogD (pH = 7.4): -7.453083
• Log P: 0.46931836
• Molar Refractivity: 51.1929 cm^3
• Polarizability: 19.947376 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Grade: technical grade
• Impurities: <25% 3-sulfophthalic acid, triammonium salt
• Linear Formula: H4NO3SC6H3-1,2-(CO2NH4)2

DETAILS

Sigma Aldrich - 362522

Packaging
25 g in glass bottle