ChemFOnt: Showing chemical card for (2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000131778)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:09 UTC

Chemfont ID

CFc000131778

Molecule Identification

Common Name

(2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

Definition

(2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on (2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-[(Methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoate	Generator
(2E)-2-[(Methylsulphanyl)methyl]-3-[3-(sulphooxy)phenyl]prop-2-enoate	Generator
(2E)-2-[(Methylsulphanyl)methyl]-3-[3-(sulphooxy)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₁₁H₁₂O₆S₂

Average Molecular Weight

304.33

Monoisotopic Molecular Weight

304.007530454

IUPAC Name

(2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/CSC)C(O)=O)C1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C11H12O6S2/c1-18-7-9(11(12)13)5-8-3-2-4-10(6-8)17-19(14,15)16/h2-6H,7H2,1H3,(H,12,13)(H,14,15,16)/b9-5-

InChI Key

FMYDDSICKSSVBV-UITAMQMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Carbonyl group
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
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	0.13 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	2.11	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.84 m³·mol⁻¹	ChemAxon
Polarizability	28.42 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

HMDB0151369

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-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000131778)

MOL for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

3D MOL for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

3D SDF for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

3D-SDF for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

PDB for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

3D PDB for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

SMILES for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

INCHI for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

Structure for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

3D Structure for CFc000131778 ((2E)-2-[(methylsulfanyl)methyl]-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)