sodium 3-carboxybenzene-1-sulfonate

• ChemBase ID: 108967
• Molecular Formular: C7H5NaO5S
• Molecular Mass: 224.16637
• Monoisotopic Mass: 223.97553854
• SMILES: [Na+].OC(=O)c1cccc(c1)S(=O)(=O)[O-]
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
• InChIKey: KQHKITXZJDOIOD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-carboxybenzene-1-sulfonate
• IUPAC Traditional name: potassium 3-carboxybenzenesulfonate; sodium 3-carboxybenzenesulfonate
• Synonyms: m-SULFOBENZOIC ACID SODIUM SALT; Sodium 3-sulfobenzoate; 3-Carboxybenzenesulfonic acid sodium salt; 3-Sulfobenzoic acid sodium salt; 3-Sulfobenzoic acid monosodium salt; 3-羧基苯磺酸钠; 3-磺酰基苯甲酸 钠盐; 间羧基苯磺酸 钠盐; 3-磺酰基苯甲酸单钠盐

Database IDs

• CAS Number: 17625-03-5
• EC Number: 241-602-5
• MDL Number: MFCD00066378
• Beilstein Number: 5675222
• PubChem SID: 162094641; 24863386
• PubChem CID: 23670749

CALCULATED PROPERTIES

• Acid pKa: -2.6890423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1477158
• LogD (pH = 7.4): -4.7659554
• Log P: 0.81173545
• Molar Refractivity: 42.815 cm^3
• Polarizability: 17.331526 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 2
• 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: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%
• Grade: purum
• Impurities: ≤1% water
• Linear Formula: NaO3SC6H4CO2H

DETAILS

MP Biomedicals - 05209386

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 375411

Packaging
100 g in poly bottle