4-(diazyn-1-ium-1-yl)benzene-1-sulfonate

• ChemBase ID: 158599
• Molecular Formular: C6H4N2O3S
• Molecular Mass: 184.17256
• Monoisotopic Mass: 183.994263
• SMILES: c1cc(ccc1[N+]#N)S(=O)(=O)[O-]
• Canonical SMILES: N#[N+]c1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H
• InChIKey: UEUIKXVPXLWUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diazyn-1-ium-1-yl)benzene-1-sulfonate
• IUPAC Traditional name: 4-(diazyn-1-ium-1-yl)benzenesulfonate
• Synonyms: 4-Diazoniobenzenesulfonate; Diazosulfanilic acid; 4-Diazobenzenesulfonic acid; 重氮苯磺酸; 4-二偶氮苯磺酸

Database IDs

• CAS Number: 305-80-6
• EC Number: 206-168-3
• MDL Number: MFCD00043219
• Beilstein Number: 1842703
• PubChem SID: 162252735
• PubChem CID: 67539

CALCULATED PROPERTIES

• Acid pKa: -3.362919
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0142472
• LogD (pH = 7.4): 3.0142472
• Log P: 0.990646
• Molar Refractivity: 61.2049 cm^3
• Polarizability: 16.263186 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Explosive (E); Irritant (Xi)
• UN Number: 3226
• German water hazard class: 3
• Hazard Class: 4.1
• Risk Statements: 1-37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3226 4.1
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ~50% (T)
• Grade: purum
• Quality: moistened with water (H2O ~50%)
• Empirical Formula (Hill Notation): C6H4N2O3S

DETAILS

Sigma Aldrich - 33492

Other Notes
Used to identify γ-carboxyglutamic acid-containing proteins in crude extracts of protein1