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1-((4-Fluorophenyl)sulfonyl)azetidine-3-carboxylic acid - ≥98%, high purity , CAS No.866043-35-8
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds Fluorobenzenes Azetidinecarboxylic acids Organosulfonamides Aryl fluorides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzenesulfonamide - Benzenesulfonyl group - Azetidinecarboxylic acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azetidine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene 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.
Names and Identifiers
IUPAC Name
1-(4-fluorophenyl)sulfonylazetidine-3-carboxylic acid
INCHI
InChI=1S/C10H10FNO4S/c11-8-1-3-9(4-2-8)17(15,16)12-5-7(6-12)10(13)14/h1-4,7H,5-6H2,(H,13,14)
InChIKey
DIIBCOXATOTZJN-UHFFFAOYSA-N
Smiles
C1C(CN1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)O
Isomeric SMILES
C1C(CN1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)O
PubChem CID
3766327
Molecular Weight
259.25
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
259.260 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
259.031 Da
Monoisotopic Mass
259.031 Da
Topological Polar Surface Area
83.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
391.000
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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