4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid disodium salt
PubChem CID: 186794
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,4'-diisothiocyanatostilbene-2,2'-disulfonic acid disodium salt, MDL101114ZA, disodium 5-isothiocyanato-2-[(1E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate, SCHEMBL439382, DB-055037 |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | GEPAYBXVXXBSKP-UHFFFAOYSA-L |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,4'-DIISOTHIOCYANO-STILBENE-2,2'-DISULFONIC ACID, DIDS |
| Heavy Atom Count | 30.0 |
| Compound Name | 4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid disodium salt |
| Kingdom | Organic compounds |
| Description | Isothiocyanates is the chemical group –N=C=S, formed by substituting the oxygen in the isocyanate group with a sulfur. Many natural isothiocyanates from plants are produced by enzymatic conversion of metabolites called glucosinolates. These natural isothiocyanates, such as allyl isothiocyanate, are also known as mustard oils. An artificial isothiocyanate, phenyl isothiocyanate, is used for amino acid sequencing in the Edman degradation . Isothiocyanates is a member of the class of compounds known as sulfonated stilbenes. Sulfonated stilbenes are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Isothiocyanates is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Isothiocyanates can be found in horseradish, which makes isothiocyanates a potential biomarker for the consumption of this food product. |
| Exact Mass | 497.906 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.906 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 3.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | disodium, 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate |
| Total Atom Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Stilbenes |
| 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 |
| Smiles | C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-].[Na+].[Na+] |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Sulfonated stilbenes |
| Taxonomy Direct Parent | Sulfonated stilbenes |
| Molecular Formula | C16H8N2Na2O6S4 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all