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3-(Chlorosulfonyl)-4-isopropylbenzoic acid - ≥97%, high purity , CAS No.59815-29-1

COA

Grade & Purity:

≥97%

Cas Number: 59815-29-1
Molecular Weight: 262.7
PubChem CID: 309510

In stock

Item Number

I697324

Grouped product items
SKU	Size	Availability	Price	Qty
I697324-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$276.90
I697324-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$487.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Monoterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic monoterpenoids
Alternative Parents	Monocyclic monoterpenoids Benzenesulfonyl chlorides Phenylpropanes Cumenes Benzoic acids Benzoyl derivatives Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-cymene - Aromatic monoterpenoid - Benzenesulfonyl chloride - Monocyclic monoterpenoid - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Cumene - Phenylpropane - Benzoyl - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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

IUPAC Name	3-chlorosulfonyl-4-propan-2-ylbenzoic acid
INCHI	InChI=1S/C10H11ClO4S/c1-6(2)8-4-3-7(10(12)13)5-9(8)16(11,14)15/h3-6H,1-2H3,(H,12,13)
InChIKey	KSRCCOHUNHPILB-UHFFFAOYSA-N
Smiles	CC(C)C1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl
Isomeric SMILES	CC(C)C1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl
PubChem CID	309510
Molecular Weight	262.7

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	262.710 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	262.007 Da
Monoisotopic Mass	262.007 Da
Topological Polar Surface Area	79.800 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	358.000
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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