4,8-Bis(dodecyloxyl)benzo[1,2-b ;4,5-b' ]dithiophene - ≥98% , CAS No.1044795-04-1

CAS: 1044795-04-1 Cat. No.: D290569 Molecular Weight: 558.92

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772787
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772787
• Canonical Smiles: CCCCCCCCCCCCOC1=C2C=CSC2=C(C3=C1SC=C3)OCCCCCCCCCCCC
• IUPAC Name: 4,8-didodecoxythieno[2,3-f][1]benzothiole
• InChIKey: BTJLOVWGQDIVHY-UHFFFAOYSA-N
• INCHI: 1S/C34H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-25-35-31-29-23-27-38-34(29)32(30-24-28-37-33(30)31)36-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCOC1=C2C=CSC2=C(C3=C1SC=C3)OCCCCCCCCCCCC
• Molecular Weight: 558.92
• Reaxy-Rn: 19021299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19021299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Phenol ethers Alkyl aryl ethers Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiophene - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Chemical and Physical Properties

• Molecular Weight: 558.900 g/mol
• XLogP3: 15.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 24
• Exact Mass: 558.357 Da
• Monoisotopic Mass: 558.357 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 511.000
• 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