Canonical Smiles	CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl
IUPAC Name	2-[(4-chlorophenyl)sulfonylamino]propanoic acid
InChIKey	SGHZTBDKKOKWDI-UHFFFAOYSA-N
INCHI	1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
Isomeric SMILES	CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Molecular Weight	263.7
Reaxy-Rn	3034533
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3034533&ln=

Documentation

📋 Safety Data Sheet (SDS)

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✅ Certificate of Analysis (COA)

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📊 Datasheet

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Alanine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alanine and derivatives
Alternative Parents	Benzenesulfonamides Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alanine or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
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

3D Structure

Associated Targets(Human)

A498 (42825 Activities)

Molecular Weight	263.700 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	263.002 Da
Monoisotopic Mass	263.002 Da
Topological Polar Surface Area	91.900 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	343.000
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

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

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