(S)-1-(Naphthalene-2-sulfonyl)-piperidine-3-carboxylic acid - ≥96% , CAS No.1187928-71-7

CAS: 1187928-71-7 Cat. No.: S981836 Peso molecular: 319.38 PubChem CID: 7063081

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CN(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O
• IUPAC Name: (3S)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
• InChIKey: KTQWWYGLWQVHDM-AWEZNQCLSA-N
• INCHI: 1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m0/s1
• Isómeros SMILES: C1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O
• PubChem CID: 7063081
• Peso molecular: 319.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-naphthalene sulfonic acids and derivatives
• Alternative Parents: 2-naphthalene sulfonamides Piperidinecarboxylic acids Organosulfonamides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonamide - Naphthalene sulfonamide - 2-naphthalene sulfonic acid or derivatives - Piperidinecarboxylic acid - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 319.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.088 Da
• Monoisotopic Mass: 319.088 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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