ChemFOnt: Showing chemical card for {5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000155609)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:06 UTC

Chemfont ID

CFc000155609

Molecule Identification

Common Name

{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid

Definition

{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Based on a literature review very few articles have been published on {5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₂₀O₇S

Average Molecular Weight

332.37

Monoisotopic Molecular Weight

332.092974158

IUPAC Name

{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCOC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C14H20O7S/c1-2-3-4-5-6-9-20-14(16)11-7-8-12(15)13(10-11)21-22(17,18)19/h7-8,10,15H,2-6,9H2,1H3,(H,17,18,19)

InChI Key

JSBKOWWHYAMJSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Phenylsulfate
Arylsulfate
Phenoxy compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.099 g/L	ALOGPS
logP	0.64	ALOGPS
logP	4.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	79.71 m³·mol⁻¹	ChemAxon
Polarizability	34.03 Å³	ChemAxon
Number of Rings	1	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

HMDB0175201

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 {5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000155609)

MOL for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000155609 ({5-[(heptyloxy)carbonyl]-2-hydroxyphenyl}oxidanesulfonic acid)