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1-[(4-Isothiocyanatophenyl)Sulfonyl]-Piperidine - 95%, high purity , CAS No.7356-55-0
Basic Description
Synonyms
1-[(4-isothiocyanatophenyl)sulfonyl]piperidine | 7356-55-0 | 1-(4-isothiocyanatophenyl)sulfonylpiperidine | Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]- | N-(4-Piperidinosulfonylphenyl)isothiocyanate | N-(4-Isothiocyanatobenzenesulfonyl)piperidine | ISOTHIOCYANIC
Specifications & Purity
≥95%
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
Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzenesulfonamide - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Isothiocyanate - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen 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-isothiocyanatophenyl)sulfonylpiperidine
INCHI
InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
InChIKey
PMPSZAXEUCIVDC-UHFFFAOYSA-N
Smiles
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S
Isomeric SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S
Molecular Weight
282.386
Reaxy-Rn
4939532
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4939532&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
282.400 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
282.05 Da
Monoisotopic Mass
282.05 Da
Topological Polar Surface Area
90.200 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
410.000
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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K2012139