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3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid , CAS No.40306-75-0
Basic Description
Synonyms
40306-75-0 | 3-Acetamido-5-amino-4-hydroxybenzenesulfonic acid | 3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid | Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy- | 3-Acetamido-5-amino-4-hydroxybenzenesulphonic acid | XV96F4V45U | NSC-229313 | 6-Acetamid
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Anilides
Intermediate Tree Nodes
Not available
Direct Parent
Acetanilides
Alternative Parents
Benzenesulfonic acids and derivatives N-acetylarylamines Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds o-Aminophenols Aniline and substituted anilines Sulfonyls Organosulfonic acids Acetamides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonate - Acetanilide - N-acetylarylamine - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - O-aminophenol - Aniline or substituted anilines - N-arylamide - Aminophenol - Phenol - Acetamide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
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.
Names and Identifiers
IUPAC Name
3-acetamido-5-amino-4-hydroxybenzenesulfonic acid
INCHI
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)
InChIKey
SFUJTLIHMWZDTL-UHFFFAOYSA-N
Smiles
CC(=O)NC1=CC(=CC(=C1O)N)S(=O)(=O)O
Isomeric SMILES
CC(=O)NC1=CC(=CC(=C1O)N)S(=O)(=O)O
WGK Germany
3
Molecular Weight
246.24
Reaxy-Rn
3344718
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3344718&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
246.240 g/mol
XLogP3
-1.200
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
246.031 Da
Monoisotopic Mass
246.031 Da
Topological Polar Surface Area
138.000 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
363.000
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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