Triiodothyronine sulfate - ≥98% , CAS No.31135-55-4

CAS: 31135-55-4 Cat. No.: T1355145 Molecular Weight: 731

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O
• IUPAC Name: (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
• InChIKey: XBQYQXVJBNDCGY-LBPRGKRZSA-N
• INCHI: 1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
• Molecular Weight: 731

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Diphenylethers Phenylsulfates Phenylpropanoic acids Diarylethers Amphetamines and derivatives L-alpha-amino acids Phenoxy compounds Phenol ethers Aralkylamines Iodobenzenes Sulfuric acid monoesters Aryl iodides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Carbonyl compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - 3-phenylpropanoic-acid - Phenylsulfate - Diaryl ether - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Arylsulfate - Phenoxy compound - Phenol ether - Halobenzene - Aralkylamine - Iodobenzene - Monocyclic benzene moiety - Benzenoid - Sulfuric acid ester - Sulfate-ester - Sulfuric acid monoester - Aryl halide - Aryl iodide - Organic sulfuric acid or derivatives - Amino acid - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: aryl sulfate - O-sulfoamino acid

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

• Molecular Weight: 731.000 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 730.747 Da
• Monoisotopic Mass: 730.747 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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