ChemFOnt: Showing chemical card for {[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid (CFc000159932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:11 UTC

Chemfont ID

CFc000159932

Molecule Identification

Common Name

{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid

Definition

{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on {[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonate	Generator
{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulphonate	Generator
{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₄O₆S

Average Molecular Weight

262.28

Monoisotopic Molecular Weight

262.051109345

IUPAC Name

{[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid

Traditional Name

(4-isopropyl-3,6-dioxocyclohex-1-en-1-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1CC(=O)C(COS(O)(=O)=O)=CC1=O

InChI Identifier

InChI=1S/C10H14O6S/c1-6(2)8-4-9(11)7(3-10(8)12)5-16-17(13,14)15/h3,6,8H,4-5H2,1-2H3,(H,13,14,15)

InChI Key

YZVPAZCQPAEIDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexenone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
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	2.45 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	1.11	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.81 m³·mol⁻¹	ChemAxon
Polarizability	24.5 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

HMDB0179524

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 {[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid (CFc000159932)

MOL for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

3D MOL for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

3D SDF for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

3D-SDF for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

PDB for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

3D PDB for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

SMILES for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

INCHI for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

Structure for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)

3D Structure for CFc000159932 ({[3,6-dioxo-4-(propan-2-yl)cyclohex-1-en-1-yl]methoxy}sulfonic acid)