ChemFOnt: Showing chemical card for 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- (CFc000224862)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:44 UTC

Chemfont ID

CFc000224862

Molecule Identification

Common Name

2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-

Definition

7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review a significant number of articles have been published on 7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Fluoro-2,1,3-benzoxadiazole-4-sulfonate	Generator
7-Fluoro-2,1,3-benzoxadiazole-4-sulphonate	Generator
7-Fluoro-2,1,3-benzoxadiazole-4-sulphonic acid	Generator
4-Fluoro-7-sulfobenzofurazan	MeSH
7-Fluorobenzo-2-oxa-1,3-diazole-4-sulfonate	MeSH
AFSBF	MeSH
SBD-F	MeSH
Ammonium 4-fluoro-7-sulfobenzofurazan	MeSH
Ammonium-7-fluorobenzo-2-oxa-1,3-diazole-4-sulfonate	MeSH

Chemical Formula

C₆H₃FN₂O₄S

Average Molecular Weight

218.16

Monoisotopic Molecular Weight

217.979755922

IUPAC Name

7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid

Traditional Name

7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=C(F)C2=NON=C12

InChI Identifier

InChI=1S/C6H3FN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)

InChI Key

BXHVBQRYTWNRSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
Benzoxadiazole
1-sulfo,2-unsubstituted aromatic compound
Aryl fluoride
Aryl halide
Benzenoid
Azole
Furazan
Oxadiazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Azacycle
Organosulfur compound
Organonitrogen compound
Organofluoride
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.42 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.97 m³·mol⁻¹	ChemAxon
Polarizability	16.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245326

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108692

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 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- (CFc000224862)

MOL for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

3D MOL for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

3D SDF for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

3D-SDF for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

PDB for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

3D PDB for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

SMILES for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

INCHI for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

Structure for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

3D Structure for CFc000224862 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)