ChemFOnt: Showing chemical card for (2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid (CFc000131133)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:02 UTC

Chemfont ID

CFc000131133

Molecule Identification

Common Name

(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid

Definition

(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. Based on a literature review very few articles have been published on (2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-oxo-3,4-Dihydro-2H-1-benzopyran-3-yl)oxidanesulfonate	Generator
(2-oxo-3,4-Dihydro-2H-1-benzopyran-3-yl)oxidanesulphonate	Generator
(2-oxo-3,4-Dihydro-2H-1-benzopyran-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₉H₈O₆S

Average Molecular Weight

244.22

Monoisotopic Molecular Weight

244.004159152

IUPAC Name

(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid

Traditional Name

(2-oxo-3,4-dihydro-1-benzopyran-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1CC2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C9H8O6S/c10-9-8(15-16(11,12)13)5-6-3-1-2-4-7(6)14-9/h1-4,8H,5H2,(H,11,12,13)

InChI Key

QQNPZYPWIDZHJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

3,4-dihydrocoumarins

Sub Class

Not Available

Direct Parent

3,4-dihydrocoumarins

Alternative Parents

Substituents

3,4-dihydrocoumarin
Chromane
Benzopyran
1-benzopyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.31 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	1.07	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-7.6	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	2	ChemAxon
Refractivity	51.94 m³·mol⁻¹	ChemAxon
Polarizability	21.25 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

HMDB0150724

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 (2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid (CFc000131133)

MOL for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

3D MOL for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

3D SDF for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

PDB for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

3D PDB for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

SMILES for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

INCHI for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

Structure for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)

3D Structure for CFc000131133 ((2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid)