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3',3'',5',5''-Tetraiodophenolsulfonphthalein - >80.0%(HPLC), high purity , CAS No.4430-24-4
Basic Description
Synonyms
UNII-A5GT3G6TQW | 4-[3-(4-hydroxy-3,5-diiodophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-diiodophenol | A5GT3G6TQW | NSC36792 | NSC-36792 | 4-(3-(4-HYDROXY-3,5-DIIODOPHENYL)-1,1-DIOXO-2,1.LAMBDA.6-BENZOXATHIOL-3-YL)-2,6-DIIODOPHENOL | 4,4'-(3H-2,1-
Specifications & Purity
≥80%(HPLC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzofurans
Subclass
Benzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Benzofuranones
Alternative Parents
Phthalides Benzoxathioles O-iodophenols Iodobenzenes Organosulfonic acid esters Aryl iodides Oxacyclic compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-iodophenol - Halobenzene - Phenol - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488185524
IUPAC Name
4-[3-(4-hydroxy-3,5-diiodophenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-diiodophenol
INCHI
InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
RXNYILISXGUYFG-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I
Isomeric SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I
PubChem CID
78158
Molecular Weight
857.96
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
229 °C
Molecular Weight
858.000 g/mol
XLogP3
5.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
857.643 Da
Monoisotopic Mass
857.643 Da
Topological Polar Surface Area
92.200 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
662.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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C2306711