ChemFOnt: Showing chemical card for {[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid (CFc000158561)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:57 UTC

Chemfont ID

CFc000158561

Molecule Identification

Common Name

{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid

Definition

{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on {[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonate	Generator
{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulphonate	Generator
{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₃H₂₀O₅S

Average Molecular Weight

288.36

Monoisotopic Molecular Weight

288.103144918

IUPAC Name

{[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid

Traditional Name

[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(COS(O)(=O)=O)=C(/[H])CC1=C(C)C(=O)CCC1(C)C

InChI Identifier

InChI=1S/C13H20O5S/c1-10-11(13(2,3)8-7-12(10)14)6-4-5-9-18-19(15,16)17/h4-5H,6-9H2,1-3H3,(H,15,16,17)/b5-4-

InChI Key

SUAOVXNHFAPWMK-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.07 g/L	ALOGPS
logP	0.65	ALOGPS
logP	2.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.69 m³·mol⁻¹	ChemAxon
Polarizability	29.43 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

HMDB0178153

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 {[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid (CFc000158561)

MOL for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

PDB for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

Structure for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000158561 ({[(2Z)-4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)but-2-en-1-yl]oxy}sulfonic acid)