4-Dodecylbenzenesulfonic acid - ≥95%, mixture of isomers , CAS No.121-65-3

CAS: 121-65-3 Cat. No.: D106549 Peso molecular: 326.49 Beilstein Registry Number: 2217653 Número EC: 204-489-3

GRADE & PURITY ≥95%, mixture of isomers

Synonyms

HY-23059 | p-dodecylbenzene sulfonic acid | NSC-85535 | NCI60_041891 | NCIOpen2_009494 | NCI60_041897 | Benzenesulfonic acid, 4-dodecyl- | CHEBI:149776 | 4-dodecylbenzenesulphonic acid | Q27285559 | J-004565 | MFCD00066677 | AKOS015839864 | NCGC00164291-0

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Dodecylbenzenesulfonic acid (DBSA) is an alkyl sulfonate. It participates in the preparation of a polymer along with polystyrene-block-poly(4-vinylpyridine) and a comb-coil A-block-(B-graft-C) type of copolymer

Specifications

Sinónimos

HY-23059 | p-dodecylbenzene sulfonic acid | NSC-85535 | NCI60_041891 | NCIOpen2_009494 | NCI60_041897 | Benzenesulfonic acid, 4-dodecyl- | CHEBI:149776 | 4-dodecylbenzenesulphonic acid | Q27285559 | J-004565 | MFCD00066677 | AKOS015839864 | NCGC00164291-0

Especificaciones y pureza

≥95%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 4-dodecylbenzenesulfonic acid
• InChIKey: KWXICGTUELOLSQ-UHFFFAOYSA-N
• INCHI: 1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
• Isómeros SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
• WGK Alemania: 2
• Número ONU: 2586
• Peso molecular: 326.49
• Beilstein: 2217653
• Reaxy-Rn: 2217653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2217653&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: 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

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

• Índice de refracción: 1.51
• Peso molecular: 326.500 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 326.192 Da
• Monoisotopic Mass: 326.192 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 351.000
• 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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