ChemFOnt: Showing chemical card for (2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid (CFc000150932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:51 UTC

Chemfont ID

CFc000150932

Molecule Identification

Common Name

(2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid

Definition

Based on a literature review very few articles have been published on (2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E)-7-Methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioate	Generator
(2E,4E)-7-Methyl-2-[(sulphooxy)methyl]octa-2,4-dienedioate	Generator
(2E,4E)-7-Methyl-2-[(sulphooxy)methyl]octa-2,4-dienedioic acid	Generator

Chemical Formula

C₁₀H₁₄O₈S

Average Molecular Weight

294.27

Monoisotopic Molecular Weight

294.040938585

IUPAC Name

(2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid

Traditional Name

(2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC(C)C(O)=O)=C(\[H])/C(/[H])=C(\COS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H14O8S/c1-7(9(11)12)4-2-3-5-8(10(13)14)6-18-19(15,16)17/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)/b3-2+,8-5+

InChI Key

CHRPFWOOROJPMZ-YNRRLODASA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.73	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.85 m³·mol⁻¹	ChemAxon
Polarizability	26.97 Å³	ChemAxon
Number of Rings	0	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

HMDB0170524

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,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid (CFc000150932)

MOL for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

3D MOL for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

3D SDF for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

3D-SDF for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

PDB for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

3D PDB for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

SMILES for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

INCHI for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

Structure for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)

3D Structure for CFc000150932 ((2E,4E)-7-methyl-2-[(sulfooxy)methyl]octa-2,4-dienedioic acid)