ChemFOnt: Showing chemical card for 4-Dodecan-6-ylbenzenesulfonic Acid (CFc000225950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:48 UTC

Chemfont ID

CFc000225950

Molecule Identification

Common Name

4-Dodecan-6-ylbenzenesulfonic Acid

Definition

4-Dodecan-6-ylbenzenesulfonic Acid belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review a significant number of articles have been published on 4-Dodecan-6-ylbenzenesulfonic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Dodecan-6-ylbenzenesulfonate	Generator
4-Dodecan-6-ylbenzenesulphonate	Generator
4-Dodecan-6-ylbenzenesulphonic acid	Generator

Chemical Formula

C₁₈H₃₀O₃S

Average Molecular Weight

326.5

Monoisotopic Molecular Weight

326.191566

IUPAC Name

4-(dodecan-6-yl)benzene-1-sulfonic acid

Traditional Name

4-(dodecan-6-yl)benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(CCCCC)C1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)

InChI Key

GHNRTXCRBJQVGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	3.73	ALOGPS
logP	6.4	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	92.28 m³·mol⁻¹	ChemAxon
Polarizability	38.53 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

HMDB0246414

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16652

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Dodecan-6-ylbenzenesulfonic Acid (CFc000225950)

MOL for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

3D MOL for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

3D SDF for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

3D-SDF for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

PDB for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

3D PDB for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

SMILES for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

INCHI for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

Structure for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)

3D Structure for CFc000225950 (4-Dodecan-6-ylbenzenesulfonic Acid)