4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid disodium salt
PubChem CID: 186794
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| 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 |
| Heavy Atom Count | 30.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | disodium, 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate |
| Nih Violation | True |
| Class | Stilbenes |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Sulfonated stilbenes |
| Molecular Formula | C16H8N2Na2O6S4 |
| Inchi Key | GEPAYBXVXXBSKP-UHFFFAOYSA-L |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,4'-DIISOTHIOCYANO-STILBENE-2,2'-DISULFONIC ACID, DIDS |
| Compound Name | 4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid disodium salt |
| Kingdom | Organic compounds |
| Exact Mass | 497.906 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 497.906 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| 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+] |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sulfonated stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all