Showing chemical card for [5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid (CFc000165471)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:55 UTC

Chemfont ID

CFc000165471

Molecule Identification

Common Name

[5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid

Definition

[5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic 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 [5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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3D MOL for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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3D SDF for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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3D-SDF for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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PDB for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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3D PDB for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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SMILES for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

NC(CO)C(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1

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INCHI for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

InChI=1S/C9H13NO7S/c10-6(4-11)9(13)5-1-2-7(12)8(3-5)17-18(14,15)16/h1-3,6,9,11-13H,4,10H2,(H,14,15,16)

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Structure for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

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3D Structure for CFc000165471 ([5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid)

Synonyms

Value	Source
[5-(2-Amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonate	Generator
[5-(2-Amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulphonate	Generator
[5-(2-Amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₉H₁₃NO₇S

Average Molecular Weight

279.26

Monoisotopic Molecular Weight

279.041272937

IUPAC Name

[5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid

Traditional Name

[5-(2-amino-1,3-dihydroxypropyl)-2-hydroxyphenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC(CO)C(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO7S/c10-6(4-11)9(13)5-1-2-7(12)8(3-5)17-18(14,15)16/h1-3,6,9,11-13H,4,10H2,(H,14,15,16)

InChI Key

XTKPWDDOCUEAQH-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

Phenoxy compounds
Aralkylamines
1-hydroxy-2-unsubstituted benzenoids
Sulfuric acid monoesters
Secondary alcohols
1,2-aminoalcohols
Primary alcohols
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Aromatic alcohols

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Primary amine
Primary alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
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	7.95 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.41 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0185200

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