disodium 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

• ChemBase ID: 132519
• Molecular Formular: C16H8N2Na2O6S4
• Molecular Mass: 498.48406
• Monoisotopic Mass: 497.90605855
• SMILES: c1cc(c(cc1N=C=S)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
• Canonical SMILES: S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
• InChI: InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+
• InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate
• Synonyms: DIDS; Disodium 4,4′-diisothiocyanatostilbene-2,2′-disulfonate; 4,4′-Diisothiocyanatostilbene-2,2′-disulfonic acid disodium salt hydrate

Database IDs

• CAS Number: 207233-90-7
• MDL Number: MFCD00009638
• Beilstein Number: 8179433
• PubChem SID: 24893761; 162226796
• PubChem CID: 5702690

CALCULATED PROPERTIES

• Acid pKa: -3.2065167
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.033479445
• LogD (pH = 7.4): -0.034237184
• Log P: 4.3289485
• Molar Refractivity: 114.6402 cm^3
• Polarizability: 43.931026 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M potassium bicarbonate: soluble50 mg/mL
• Apperance: yellow powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42
• Safety Statements: 22-26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (elemental analysis)

DETAILS

Sigma Aldrich - D3514

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
A negatively charged homobifunctional cross-linking reagent. The isothiocyanate groups react with primary amines at pH 9.0-10.0.
Biochem/physiol Actions
A specific inhibitor of cellular anion permeability used in cell transport studies.
包装
1 g in poly bottle
25, 100, 250 mg in poly bottle