1H-Pyrrolo[2,3-b]pyridin-4-yltrifluoromethanesulfonate , CAS No.479552-94-8

CAS: 479552-94-8 Cat. No.: H331547 Molecular Weight: 266.2

Synonyms

1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate | MFCD09763669 | DTXSID90625963 | 1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate, AldrichCPR | SCHEMBL1776911 | trifluoro-methanesulfonic acid-1H-pyrrolo[2,3-b]pyridin-4-yl ester | 1H-PYRROL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrrolo[2, 3-b]pyridin-4-yl trifluoromethanesulfonate | MFCD09763669 | DTXSID90625963 | 1H-Pyrrolo[2, 3-b]pyridin-4-yl trifluoromethanesulfonate, AldrichCPR | SCHEMBL1776911 | trifluoro-methanesulfonic acid-1H-pyrrolo[2, 3-b]pyridin-4-yl ester | 1H-PYRROL

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CNC2=NC=CC(=C21)OS(=O)(=O)C(F)(F)F
• IUPAC Name: 1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
• InChIKey: LRYTVOHQGBBSAZ-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N2O3S/c9-8(10,11)17(14,15)16-6-2-4-13-7-5(6)1-3-12-7/h1-4H,(H,12,13)
• Isomeric SMILES: C1=CNC2=NC=CC(=C21)OS(=O)(=O)C(F)(F)F
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 266.2
• Reaxy-Rn: 48483526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48483526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Trifluoromethanesulfonates Organosulfonic acid esters Pyridines and derivatives Sulfonic acid esters Heteroaromatic compounds Methanesulfonates Sulfonyls Pyrroles Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Organooxygen compounds Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Trifluoromethanesulfonate - Pyridine - Organosulfonic acid ester - Sulfonic acid ester - Methanesulfonate - Pyrrole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 266.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 265.997 Da
• Monoisotopic Mass: 265.997 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 378.000
• 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

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