ChemFOnt: Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid (CFc000165681)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:18 UTC

Chemfont ID

CFc000165681

Molecule Identification

Common Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid

Definition

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-2-hydroxy-3-[4-(sulphooxy)phenyl]propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-2-hydroxy-3-[4-(sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₁₉H₂₄N₂O₇S₂

Average Molecular Weight

456.53

Monoisotopic Molecular Weight

456.102493469

IUPAC Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCNC1=CC=CC=C1SC(C(O)C(O)=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C19H24N2O7S2/c1-21(2)12-11-20-15-5-3-4-6-16(15)29-18(17(22)19(23)24)13-7-9-14(10-8-13)28-30(25,26)27/h3-10,17-18,20,22H,11-12H2,1-2H3,(H,23,24)(H,25,26,27)

InChI Key

IMUTXLMPSOBTND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
Aryl thioether
Thiophenol ether
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Alkylarylthioether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tertiary amine
Amino acid
Secondary alcohol
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid derivative
Secondary amine
Sulfenyl compound
Thioether
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.21	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.58 m³·mol⁻¹	ChemAxon
Polarizability	45.47 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

HMDB0185411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid (CFc000165681)

MOL for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

3D MOL for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

3D SDF for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

3D-SDF for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

PDB for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

3D PDB for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

SMILES for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

INCHI for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

Structure for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)

3D Structure for CFc000165681 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-[4-(sulfooxy)phenyl]propanoic acid)