ChemFOnt: Showing chemical card for 3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid (CFc000149900)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:08 UTC

Chemfont ID

CFc000149900

Molecule Identification

Common Name

3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid

Definition

3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on 3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioate	Generator
3-Hydroxy-N-(sulphooxy)-3-[(sulphooxy)methyl]pentanimidothioate	Generator
3-Hydroxy-N-(sulphooxy)-3-[(sulphooxy)methyl]pentanimidothioic acid	Generator

Chemical Formula

C₆H₁₃NO₉S₃

Average Molecular Weight

339.35

Monoisotopic Molecular Weight

338.975244525

IUPAC Name

3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid

Traditional Name

3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid

CAS Registry Number

Not Available

SMILES

CCC(O)(COS(O)(=O)=O)CC(S)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C6H13NO9S3/c1-2-6(8,4-15-18(9,10)11)3-5(17)7-16-19(12,13)14/h8H,2-4H2,1H3,(H,7,17)(H,9,10,11)(H,12,13,14)

InChI Key

RCBYNCGCNCNGKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Tertiary alcohol
Thiohydroximic acid or derivatives
Alkylthiol
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	-0.095	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.39 m³·mol⁻¹	ChemAxon
Polarizability	28.67 Å³	ChemAxon
Number of Rings	0	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

HMDB0169492

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-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid (CFc000149900)

MOL for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

3D MOL for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

3D SDF for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

3D-SDF for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

PDB for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

3D PDB for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

SMILES for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

INCHI for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

Structure for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)

3D Structure for CFc000149900 (3-hydroxy-N-(sulfooxy)-3-[(sulfooxy)methyl]pentanimidothioic acid)