sodium 3,5-dicarboxybenzene-1-sulfonate

• ChemBase ID: 111379
• Molecular Formular: C8H5NaO7S
• Molecular Mass: 268.17587
• Monoisotopic Mass: 267.96536778
• SMILES: [Na+].OC(=O)c1cc(cc(c1)C(=O)O)S(=O)(=O)[O-]
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)O.[Na+]
• InChI: InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
• InChIKey: YXTFRJVQOWZDPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-dicarboxybenzene-1-sulfonate
• IUPAC Traditional name: potassium 3,5-dicarboxybenzenesulfonate; sodium 3,5-dicarboxybenzenesulfonate
• Synonyms: 5-SULFOISOPHTHALIC ACID SODIUM SALT TECHNICAL GRADE; 5-Sulfoisophthalic acid sodium salt; Sodium 3,5-dicarboxybenzenesulfonate; 5-磺酸基间苯二甲酸 钠盐

Database IDs

• CAS Number: 6362-79-4
• EC Number: 228-845-2
• MDL Number: MFCD00007495
• PubChem SID: 24848537; 162103252
• PubChem CID: 23670844

CALCULATED PROPERTIES

• Acid pKa: -2.8752944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.294876
• LogD (pH = 7.4): -8.363471
• Log P: 0.46931836
• Molar Refractivity: 50.0712 cm^3
• Polarizability: 19.845736 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB6030000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36
• Safety Statements: 26-37/39; S: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: 95%; 95+%
• Grade: TECHNICAL
• Linear Formula: NaO3SC6H3-1,3-(CO2H)2

DETAILS

MP Biomedicals - 05218927

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 142794

Packaging
100, 500 g in poly bottle