Citrosalic acid , CAS No.1400-58-4

CAS: 1400-58-4 Cat. No.: C994108 Formula: C₂₁H₁₆O₁₁ Peso molecolare: 444.300 Numero EC: EINECS215-748-5

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1OC(=O)C(O1)(CC(=O)OC2=CC=CC=C2C(=O)O)CC(=O)OC3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[2-[4-[2-(2-carboxyphenoxy)-2-oxoethyl]-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybenzoic acid
• InChIKey: MZRMRMTUUHHONC-UHFFFAOYSA-N
• INCHI: 1S/C21H16O11/c22-16(31-14-7-3-1-5-12(14)18(24)25)9-21(20(28)29-11-30-21)10-17(23)32-15-8-4-2-6-13(15)19(26)27/h1-8H,9-11H2,(H,24,25)(H,26,27)
• Peso molecolare: 444.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Acylsalicylic acids Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Fatty acid esters 1,3-dioxolanes Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Acylsalicylic acid or derivatives - Acylsalicylic acid - Phenol ester - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Meta-dioxolane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 444.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 444.069 Da
• Monoisotopic Mass: 444.069 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 711.000
• 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