ChemFOnt: Showing chemical card for [(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid (CFc000152786)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:45 UTC

Chemfont ID

CFc000152786

Molecule Identification

Common Name

[(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid

Definition

[(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review a significant number of articles have been published on [(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3E)-3-Butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonate	Generator
[(3E)-3-Butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulphonate	Generator
[(3E)-3-Butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₂H₁₄O₆S

Average Molecular Weight

286.3

Monoisotopic Molecular Weight

286.051109345

IUPAC Name

[(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid

Traditional Name

[(3E)-3-butylidene-1-oxo-4,5-dihydro-2-benzofuran-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC)=C1/OC(=O)C2=C1CC(OS(O)(=O)=O)C=C2

InChI Identifier

InChI=1S/C12H14O6S/c1-2-3-4-11-10-7-8(18-19(14,15)16)5-6-9(10)12(13)17-11/h4-6,8H,2-3,7H2,1H3,(H,14,15,16)/b11-4+

InChI Key

NZQLDHXKPBPXBR-NYYWCZLTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Enol ester
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.58 g/L	ALOGPS
logP	0.01	ALOGPS
logP	1.56	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.1	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	4	ChemAxon
Refractivity	69.55 m³·mol⁻¹	ChemAxon
Polarizability	27.35 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

HMDB0172378

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 [(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid (CFc000152786)

MOL for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

3D MOL for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

3D SDF for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

3D-SDF for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

PDB for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

3D PDB for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

SMILES for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

INCHI for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

Structure for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)

3D Structure for CFc000152786 ([(3E)-3-butylidene-1-oxo-1,3,4,5-tetrahydro-2-benzofuran-5-yl]oxidanesulfonic acid)