ChemFOnt: Showing chemical card for 2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid (CFc000226425)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:39 UTC

Chemfont ID

CFc000226425

Molecule Identification

Common Name

2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid

Definition

S3I-201, also known as NSC 74859 or S31-201, belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review a significant number of articles have been published on S3I-201.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NSC 74859	ChEBI
NSC-74859	ChEBI
S31-201	ChEBI
2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoate	Generator

Chemical Formula

C₁₆H₁₅NO₇S

Average Molecular Weight

365.36

Monoisotopic Molecular Weight

365.056923001

IUPAC Name

2-hydroxy-4-{2-[(4-methylbenzenesulfonyl)oxy]acetamido}benzoic acid

Traditional Name

2-hydroxy-4-{2-[(4-methylbenzenesulfonyl)oxy]acetamido}benzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC1=CC(O)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)

InChI Key

HWNUSGNZBAISFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
P-methylbenzenesulfonate
Benzenesulfonate ester
Salicylic acid
Benzenesulfonate
Tosyl compound
Salicylic acid or derivatives
Hydroxybenzoic acid
Arylsulfonic acid or derivatives
Benzoic acid
Anilide
Benzenesulfonyl group
N-arylamide
Benzoyl
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Organosulfonic acid ester
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	1.74	ALOGPS
logP	2.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.8 m³·mol⁻¹	ChemAxon
Polarizability	35.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246889

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

221421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

252682

PDB ID

Not Available

ChEBI ID

91224

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid (CFc000226425)

MOL for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

3D MOL for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

3D SDF for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

3D-SDF for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

PDB for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

3D PDB for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

SMILES for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

INCHI for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

Structure for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)

3D Structure for CFc000226425 (2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid)