ChemFOnt: Showing chemical card for 7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid (CFc000149593)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:33 UTC

Chemfont ID

CFc000149593

Molecule Identification

Common Name

7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

Definition

7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review a small amount of articles have been published on 7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylate	Generator
7-Hydroxy-2-methyl-4-oxo-2-[(sulphooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylate	Generator
7-Hydroxy-2-methyl-4-oxo-2-[(sulphooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid	Generator

Chemical Formula

C₁₂H₁₂O₉S

Average Molecular Weight

332.28

Monoisotopic Molecular Weight

332.02020314

IUPAC Name

7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

Traditional Name

7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3H-1-benzopyran-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(COS(O)(=O)=O)CC(=O)C2=CC(C(O)=O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C12H12O9S/c1-12(5-20-22(17,18)19)4-9(14)6-2-7(11(15)16)8(13)3-10(6)21-12/h2-3,13H,4-5H2,1H3,(H,15,16)(H,17,18,19)

InChI Key

KTEUZNFFDYBWSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	1.02	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.89 m³·mol⁻¹	ChemAxon
Polarizability	29.28 Å³	ChemAxon
Number of Rings	2	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

HMDB0169185

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 7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid (CFc000149593)

MOL for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D MOL for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D SDF for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D-SDF for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

PDB for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D PDB for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

SMILES for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

INCHI for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

Structure for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D Structure for CFc000149593 (7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)