sodium 3-carboxy-5-sulfobenzoate

• ChemBase ID: 295474
• Molecular Formular: C8H5NaO7S
• Molecular Mass: 268.17587
• Monoisotopic Mass: 267.96536778
• SMILES: c1c(cc(cc1C(=O)[O-])S(=O)(=O)O)C(=O)O.[Na+]
• Canonical SMILES: [O-]C(=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-carboxy-5-sulfobenzoate
• IUPAC Traditional name: sodium 3-carboxy-5-sulfobenzoate
• Synonyms: 5-Sulfoisophthalic acid monosodium salt; 5-磺酸基间苯二甲酸单钠盐

Database IDs

• CAS Number: 6362-79-4
• EC Number: 228-845-2
• MDL Number: MFCD00007495
• Beilstein Number: 4170770
• PubChem SID: 180681005
• PubChem CID: 57488606

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: 62.03 cm^3
• Polarizability: 19.848171 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: DB6030000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%