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2-PHENOXYETHYL P-TOLUENESULFONATE , CAS No.43224-81-3
Basic Description
Synonyms
2-phenoxyethyl 4-methylbenzenesulfonate | 43224-81-3 | 2-phenoxyethyl 4-methylbenzene-1-sulfonate | 2-phenoxyethyl tosylate | 2-phenoxyethanol tosylate | SCHEMBL1395593 | DTXSID20400265 | BBL023392 | STL065562 | 2-phenoxyethyl4-methylbenzenesulfonate | AKOS000499181 | 2-PHENOX
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonate esters
Alternative Parents
p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonic acid esters Sulfonyls Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
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
2-phenoxyethyl 4-methylbenzenesulfonate
INCHI
InChI=1S/C15H16O4S/c1-13-7-9-15(10-8-13)20(16,17)19-12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKey
MSIGTXLXMVOOQD-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC=C2
Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC=C2
PubChem CID
4173441
Molecular Weight
292.356
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
292.400 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
292.077 Da
Monoisotopic Mass
292.077 Da
Topological Polar Surface Area
61.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
360.000
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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