disodium 5-azido-2-[2-(4-azido-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate tetrahydrate

• ChemBase ID: 156853
• Molecular Formular: C14H16N6Na2O10S2
• Molecular Mass: 538.42058
• Monoisotopic Mass: 538.0164713
• SMILES: c1cc(c(cc1N=[N+]=[N-])S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=[N+]=[N-].O.O.O.O.[Na+].[Na+]
• Canonical SMILES: [N-]=[N+]=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=[N+]=[N-].O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C14H10N6O6S2.2Na.4H2O/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;;;;;/h1-8H,(H,21,22,23)(H,24,25,26);;;4*1H2/q;2*+1;;;;/p-2
• InChIKey: OYMRPZJTEIQWSU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-azido-2-[2-(4-azido-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate tetrahydrate
• IUPAC Traditional name: disodium 5-azido-2-[2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate tetrahydrate
• Synonyms: Disodium 4,4′-diazidostilbene-2,2′-disulfonate tetrahydrate; 4,4′-Diazido-2,2′-stilbenedisulfonic acid disodium salt tetrahydrate; 4,4'-二叠氮-磺酸二钠盐 四水合物; 4,4'-二叠氮-2,2'-芪二磺酸 二钠盐 四水合物

Database IDs

• CAS Number: 2718-90-3
• EC Number: 220-316-4
• PubChem SID: 162250990; 24860260
• PubChem CID: 6364663

CALCULATED PROPERTIES

• Acid pKa: -3.00632
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -1.4652476
• LogD (pH = 7.4): -1.4652494
• Log P: 3.5156395
• Molar Refractivity: 101.0896 cm^3
• Polarizability: 37.23029 Å^3
• Polar Surface Area: 173.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C14H8N6Na2O6S2 · 4H2O

DETAILS

Sigma Aldrich - 33483

Other Notes
A reagent for enzyme immobilisation on fibroin by photo-crosslinking. The reagent is water-soluble over a wide pH range1