1-(2，2，2-Trifluoroacetyl)indoline-5-sulfonyl chloride - ≥97% , CAS No.210691-38-6

CAS: 210691-38-6 Cat. No.: I725532 Molecular Weight: 313.68 EC Number: 115-710-7 PubChem CID: 11088306

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(C2=C1C=C(C=C2)S(=O)(=O)Cl)C(=O)C(F)(F)F
• IUPAC Name: 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonyl chloride
• InChIKey: HVXAIGDGDNQFMM-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClF3NO3S/c11-19(17,18)7-1-2-8-6(5-7)3-4-15(8)9(16)10(12,13)14/h1-2,5H,3-4H2
• Isomeric SMILES: C1CN(C2=C1C=C(C=C2)S(=O)(=O)Cl)C(=O)C(F)(F)F
• Alternate CAS: 210691-38-6
• PubChem CID: 11088306
• Molecular Weight: 313.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Tertiary carboxylic acid amides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Tertiary carboxylic acid amide - Sulfonyl - Sulfonyl halide - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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: 313.680 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 312.979 Da
• Monoisotopic Mass: 312.979 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 473.000
• 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