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3-(Piperidine-1-sulfonyl)benzoic acid - 97%, high purity , CAS No.7311-93-5
Basic Description
Synonyms
7311-93-5 | 3-(Piperidin-1-ylsulfonyl)benzoic acid | 3-(Piperidine-1-sulfonyl)benzoic acid | 3-(Piperidinosulfonyl)benzenecarboxylic acid | 3-(Piperidine-1-sulfonyl)-benzoic acid | 3-piperidin-1-ylsulfonylbenzoic acid | MFCD00760901 | Benzoic acid,3-(1-piperidinylsulfo
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Piperidines Organosulfonamides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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
3-piperidin-1-ylsulfonylbenzoic acid
INCHI
InChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKey
QRFCJPBEPZZXEE-UHFFFAOYSA-N
Smiles
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
Isomeric SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
PubChem CID
767889
Molecular Weight
269.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
269.320 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
269.072 Da
Monoisotopic Mass
269.072 Da
Topological Polar Surface Area
83.100 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
395.000
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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