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4-Sulfobenzoic Acid - ≥98%, high purity , CAS No.636-78-2

COA

Grade & Purity:

≥98%

Cas Number: 636-78-2
Molecular Weight: 202.19
EC Number: 861-634-9
PubChem CID: 69469

In stock

Item Number

S694285

Grouped product items
SKU	Size	Availability	Price	Qty
S694285-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$44.90
S694285-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$112.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives
      - Level5 Sulfobenzoic acids
        Level6 4-sulfobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Sulfobenzoic acids
Direct Parent	4-sulfobenzoic acids
Alternative Parents	Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	4-sulfobenzoic acid - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Benzoyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-position of the benzene group.
External Descriptors	sulfobenzoic acid
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	4-sulfobenzoic acid
INCHI	InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKey	HWAQOZGATRIYQG-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O
Isomeric SMILES	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O
Alternate CAS	636-78-2,5399-63-3 (mono-potassium salt)
MeSH Entry Terms	4-sulfobenzoic acid;4-sulfobenzoic acid, calcium (2:1) salt;4-sulfobenzoic acid, magnesium (2:1) salt;4-sulfobenzoic acid, monoammonium salt;4-sulfobenzoic acid, monopotassium salt;4-sulfobenzoic acid, monosodium salt;4-sulfobenzoic acid, potassium salt;4
Molecular Weight	202.19

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Molecular Weight	202.190 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	201.994 Da
Monoisotopic Mass	201.994 Da
Topological Polar Surface Area	100.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	280.000
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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