ChemFOnt: Showing chemical card for {4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid (CFc000158580)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:58 UTC

Chemfont ID

CFc000158580

Molecule Identification

Common Name

{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid

Definition

{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on {4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonate	Generator
{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulphonate	Generator
{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₃H₂₂O₅S

Average Molecular Weight

290.37

Monoisotopic Molecular Weight

290.118794982

IUPAC Name

{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid

Traditional Name

{4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/[H])CC1C(C)C(=O)C(CC1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C13H22O5S/c1-5-6-7-10-9(2)12(14)11(8-13(10,3)4)18-19(15,16)17/h5-6,9-11H,7-8H2,1-4H3,(H,15,16,17)/b6-5-

InChI Key

WTYZMBWUVQSOMM-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.075 g/L	ALOGPS
logP	0.49	ALOGPS
logP	3.06	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-8.1	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	4	ChemAxon
Refractivity	72.8 m³·mol⁻¹	ChemAxon
Polarizability	30.2 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

HMDB0178172

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-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid (CFc000158580)

MOL for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

3D MOL for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

3D SDF for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

3D-SDF for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

PDB for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

3D PDB for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

SMILES for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

INCHI for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

Structure for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)

3D Structure for CFc000158580 ({4-[(2Z)-but-2-en-1-yl]-3,5,5-trimethyl-2-oxocyclohexyl}oxidanesulfonic acid)