Isothiocyanatofluorescein - ≥95%, mixture of isomers , CAS No.56973708

CAS: 56973708 Cat. No.: I1233315 Molecular Weight: 778.8

GRADE & PURITY ≥95%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1N=C=S)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O.C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
• IUPAC Name: 3',6'-dihydroxy-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: AEWCEHLYVLRLBF-UHFFFAOYSA-N
• INCHI: 1S/2C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21;23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h2*1-9,23-24H
• Molecular Weight: 778.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans 1-hydroxy-2-unsubstituted benzenoids Lactones Isothiocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Isobenzofuranone - Isobenzofuran - Isocoumaran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carboxylic acid ester - Isothiocyanate - Lactone - Carboxylic acid derivative - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

• Molecular Weight: 778.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 2
• Exact Mass: 778.072 Da
• Monoisotopic Mass: 778.072 Da
• Topological Polar Surface Area: 241.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1340.000
• 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: 2

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