ChemFOnt: Showing chemical card for {[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid (CFc000142352)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:08 UTC

Chemfont ID

CFc000142352

Molecule Identification

Common Name

{[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid

Definition

{[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on {[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2E)-2-{2-[(e)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonate	Generator
{[(2E)-2-{2-[(e)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulphonate	Generator
{[(2E)-2-{2-[(e)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₇H₂₂O₆S

Average Molecular Weight

354.42

Monoisotopic Molecular Weight

354.113709602

IUPAC Name

{[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid

Traditional Name

[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(COC(=O)C1=CC=CC=C1)=C(\CCC=C(C)C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C17H22O6S/c1-14(2)7-6-8-15(13-23-24(19,20)21)11-12-22-17(18)16-9-4-3-5-10-16/h3-5,7,9-11H,6,8,12-13H2,1-2H3,(H,19,20,21)/b15-11+

InChI Key

XZTWLGLKIXGYIE-RVDMUPIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoate ester
Monocyclic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	0.012 g/L	ALOGPS
logP	0.87	ALOGPS
logP	3.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	92.77 m³·mol⁻¹	ChemAxon
Polarizability	36.75 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

HMDB0161944

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 {[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid (CFc000142352)

MOL for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

PDB for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

Structure for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000142352 ({[(2E)-2-{2-[(E)-benzoyloxy]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid)