≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O |
|---|---|
| IUPAC Name | benzenesulfonic acid;4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid |
| InChIKey | UDGHXQPQKQPSBB-UHFFFAOYSA-N |
| INCHI | 1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9) |
| Isomeric SMILES | C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O |
| PubChem CID | 53394973 |
| Molecular Weight | 388.8915818 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzylethers Amino fatty acids Chlorobenzenes Pyridines and derivatives Piperidines Aryl chlorides Sulfonyls Organosulfonic acids Heteroaromatic compounds Amino acids Trialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Benzylether - 1-sulfo,2-unsubstituted aromatic compound - Halobenzene - Amino fatty acid - Chlorobenzene - Aryl chloride - Aryl halide - Piperidine - Pyridine - Fatty acyl - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 547.100 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Exact Mass | 546.159 Da |
| Monoisotopic Mass | 546.159 Da |
| Topological Polar Surface Area | 125.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 632.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
![1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylmethoxy]-(benzenesulfonate)(1:1) - ≥99% CAS No(1415692-17-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/P/1/P1029048.jpg)