Sulfonfluorescein - ≥75% , CAS No.4424-03-7

CAS: 4424-03-7 Cat. No.: S161142 Molecular Weight: 368.36 PubChem CID: 78140

GRADE & PURITY ≥75%

Synonyms

Spiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthene)-3',6'-diol, 1,1-dioxide | SCHEMBL15836279 | T72482 | BENZENESULFONIC ACID, O-(3,6,9-TRIHYDROXYXANTHEN-9-YL)-, .GAMMA.-SULTONE | S0132 | 1,1-dioxospiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3',6'-diol | Benze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Spiro(3H-2, 1-benzoxathiole-3, 9'-(9H)xanthene)-3', 6'-diol, 1, 1-dioxide | SCHEMBL15836279 | T72482 | BENZENESULFONIC ACID, O-(3, 6, 9-TRIHYDROXYXANTHEN-9-YL)-, .GAMMA.-SULTONE | S0132 | 1, 1-dioxospiro[2, 1lambda6-benzoxathiole-3, 9'-xanthene]-3', 6'-diol | Benze

Specifications & Purity

≥75%

Storage

Room temperature

Shipped In

Normal

Purity

≥75%

Names and Identifiers

• Pubchem Sid: 488185519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185519
• Canonical Smiles: C1=CC=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OS2(=O)=O
• IUPAC Name: 1,1-dioxospiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3',6'-diol
• InChIKey: VJYGFSGAAOVTLC-UHFFFAOYSA-N
• INCHI: 1S/C19H12O6S/c20-11-5-7-13-16(9-11)24-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)25-19/h1-10,20-21H
• Isomeric SMILES: C1=CC=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OS2(=O)=O
• RTECS: WG9930000
• PubChem CID: 78140
• Molecular Weight: 368.36
• Reaxy-Rn: 53358

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 Benzoxathioles 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Benzoxathiole - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - 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: 368.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 368.035 Da
• Monoisotopic Mass: 368.035 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 631.000
• 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