ChemFOnt: Showing chemical card for ({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid (CFc000130876)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:37 UTC

Chemfont ID

CFc000130876

Molecule Identification

Common Name

({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid

Definition

({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on ({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonate	Generator
({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulphonate	Generator
({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₃H₁₈O₈S

Average Molecular Weight

334.34

Monoisotopic Molecular Weight

334.072238714

IUPAC Name

({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid

Traditional Name

{4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC1CC1=C(O)C=C(COS(O)(=O)=O)C(CO)=C1O

InChI Identifier

InChI=1S/C13H18O8S/c1-13(2)11(21-13)4-8-10(15)3-7(6-20-22(17,18)19)9(5-14)12(8)16/h3,11,14-16H,4-6H2,1-2H3,(H,17,18,19)

InChI Key

PGPXVMLJVVXCRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzyl alcohol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.91 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.72 m³·mol⁻¹	ChemAxon
Polarizability	32.24 Å³	ChemAxon
Number of Rings	2	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

HMDB0150467

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 ({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid (CFc000130876)

MOL for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

3D MOL for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

3D SDF for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

3D-SDF for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

PDB for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

3D PDB for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

SMILES for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

INCHI for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

Structure for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)

3D Structure for CFc000130876 (({4-[(3,3-dimethyloxiran-2-yl)methyl]-3,5-dihydroxy-2-(hydroxymethyl)phenyl}methoxy)sulfonic acid)