Showing chemical card for {[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid (CFc000147812)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:21 UTC

Chemfont ID

CFc000147812

Molecule Identification

Common Name

{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid

Definition

{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on {[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

OC1=CC=CC(CCCCCCCCCCCCCCCOS(O)(=O)=O)=C1

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INCHI for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

InChI=1S/C21H36O5S/c22-21-17-14-16-20(19-21)15-12-10-8-6-4-2-1-3-5-7-9-11-13-18-26-27(23,24)25/h14,16-17,19,22H,1-13,15,18H2,(H,23,24,25)

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Structure for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

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3D Structure for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

Synonyms

Value	Source
{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonate	Generator
{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulphonate	Generator
{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₃₆O₅S

Average Molecular Weight

400.57

Monoisotopic Molecular Weight

400.228345433

IUPAC Name

{[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid

Traditional Name

[15-(3-hydroxyphenyl)pentadecyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=CC(CCCCCCCCCCCCCCCOS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C21H36O5S/c22-21-17-14-16-20(19-21)15-12-10-8-6-4-2-1-3-5-7-9-11-13-18-26-27(23,24)25/h14,16-17,19,22H,1-13,15,18H2,(H,23,24,25)

InChI Key

ITOGQRVUPLZKLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

1-hydroxy-2-unsubstituted benzenoids
Sulfuric acid monoesters
Benzene and substituted derivatives
Alkyl sulfates
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
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	0.00013 g/L	ALOGPS
logP	3.82	ALOGPS
logP	7.03	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	48.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0167404

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 {[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid (CFc000147812)

MOL for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

3D MOL for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

3D SDF for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

3D-SDF for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

PDB for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

3D PDB for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

SMILES for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

INCHI for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

Structure for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)

3D Structure for CFc000147812 ({[15-(3-hydroxyphenyl)pentadecyl]oxy}sulfonic acid)