sodium 2-formylbenzene-1-sulfonate

• ChemBase ID: 108873
• Molecular Formular: C7H5NaO4S
• Molecular Mass: 208.16697
• Monoisotopic Mass: 207.98062392
• SMILES: [Na+].[O-]S(=O)(=O)c1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
• InChIKey: ADPUQRRLAAPXGT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-formylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 2-formylbenzenesulfonate; potassium 2-formylbenzenesulfonate
• Synonyms: 2-Sulfobenzaldehyde sodium salt; Benzaldehyde-2-sulfonic acid sodium salt; Sodium 2-formyl-benzolsulfonate; 2-Formylbenzenesulfonic acid sodium salt; o-FORMYLBENZENESULFONIC ACID SODIUM SALT TECHNICAL GRADE; 2-磺基苯甲醛 钠盐; 苯甲醛-2-磺酸 钠盐; 邻甲酰苯磺酸钠; 苯甲醛-2-磺酸 钠盐

Database IDs

• CAS Number: 1008-72-6
• EC Number: 213-758-4
• MDL Number: MFCD00007478
• Beilstein Number: 4040884
• PubChem SID: 24847419; 162094197
• PubChem CID: 3794540

CALCULATED PROPERTIES

• Acid pKa: -2.567196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.509743
• LogD (pH = 7.4): -1.5097439
• Log P: 0.8666549
• Molar Refractivity: 42.1428 cm^3
• Polarizability: 16.811005 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (T)
• Grade: TECHNICAL
• Empirical Formula (Hill Notation): C7H5NaO4S

DETAILS

Sigma Aldrich - 12050

Packaging
100, 500 g in poly bottle