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4-dodecan-3-ylbenzenesulfonic acid - ≥98%, high purity , CAS No.18777-54-3

COA

Grade & Purity:

≥98%

Cas Number: 18777-54-3
Molecular Weight: 326.49
PubChem CID: 29249

In stock

Item Number

D770394

Grouped product items
SKU	Size	Availability	Price	Qty
D770394-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$225.90
D770394-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$462.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonic acids and derivatives
Alternative Parents	Phenylpropanes 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 - Phenylpropane - 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
Description	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
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

Names and Identifiers

INCHI	InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKey	QJRVOJKLQNSNDB-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
Isomeric SMILES	CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
Molecular Weight	326.49

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	326.500 g/mol
XLogP3	6.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	326.192 Da
Monoisotopic Mass	326.192 Da
Topological Polar Surface Area	62.800 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	364.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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