Tetraiodo-2-sulfobenzoic Anhydride - ≥95%(T) , CAS No.1745-83-1

CAS: 1745-83-1 Cat. No.: T161865 Molecular Weight: 687.75 EC Number: 678-494-8 PubChem CID: 636253

GRADE & PURITY ≥95%(T)

Synonyms

UQDQTEHMZFWZSX-UHFFFAOYSA-N | tetraiodo-3H-2,1-benzoxathiole-1,1,3-trione | 4,5,6,7-tetraiodo-1,1-dioxo-2,1lambda6-benzoxathiol-3-one | A881680 | MFCD00059713 | 3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetraiodo-, 1,1-dioxide | 1-methyl-5-chloro-4-nitro imidazo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

UQDQTEHMZFWZSX-UHFFFAOYSA-N | tetraiodo-3H-2, 1-benzoxathiole-1, 1, 3-trione | 4, 5, 6, 7-tetraiodo-1, 1-dioxo-2, 1lambda6-benzoxathiol-3-one | A881680 | MFCD00059713 | 3H-2, 1-Benzoxathiol-3-one, 4, 5, 6, 7-tetraiodo-, 1, 1-dioxide | 1-methyl-5-chloro-4-nitro imidazo

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Canonical Smiles: C12=C(C(=C(C(=C1I)I)I)I)S(=O)(=O)OC2=O
• IUPAC Name: 4,5,6,7-tetraiodo-1,1-dioxo-2,1λ6-benzoxathiol-3-one
• InChIKey: UQDQTEHMZFWZSX-UHFFFAOYSA-N
• INCHI: 1S/C7I4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12
• Isomeric SMILES: C12=C(C(=C(C(=C1I)I)I)I)S(=O)(=O)OC2=O
• PubChem CID: 636253
• Molecular Weight: 687.75
• Reaxy-Rn: 255273

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxathioles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxathioles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxathioles
• Alternative Parents: Benzenoids Aryl iodides Vinylogous halides Organosulfonic acids and derivatives Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxathiole - Aryl halide - Aryl iodide - Benzenoid - Vinylogous halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid salt - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxathioles. These are organic compounds containing a benzene fused to an oxathiole ring (a five-membered ring with four carbon atoms, one oxygen atom, and one sulfur atom).
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Molecular Weight: 687.760 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 687.57 Da
• Monoisotopic Mass: 687.57 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 419.000
• 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