ChemFOnt: Showing chemical card for [cyano(phenyl)methoxy]sulfonic acid (CFc000158451)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:46 UTC

Chemfont ID

CFc000158451

Molecule Identification

Common Name

[cyano(phenyl)methoxy]sulfonic acid

Definition

[cyano(phenyl)methoxy]sulfonic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Cyano(phenyl)methoxy]sulfonate	Generator
[Cyano(phenyl)methoxy]sulphonate	Generator
[Cyano(phenyl)methoxy]sulphonic acid	Generator

Chemical Formula

C₈H₇NO₄S

Average Molecular Weight

213.21

Monoisotopic Molecular Weight

213.009578883

IUPAC Name

[cyano(phenyl)methoxy]sulfonic acid

Traditional Name

cyano(phenyl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC(C#N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H7NO4S/c9-6-8(13-14(10,11)12)7-4-2-1-3-5-7/h1-5,8H,(H,10,11,12)

InChI Key

OPDLRMWLNNVXLH-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	1.01	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.67 m³·mol⁻¹	ChemAxon
Polarizability	18.76 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

HMDB0178043

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 [cyano(phenyl)methoxy]sulfonic acid (CFc000158451)

MOL for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

3D MOL for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

3D SDF for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

3D-SDF for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

PDB for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

3D PDB for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

SMILES for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

INCHI for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

Structure for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)

3D Structure for CFc000158451 ([cyano(phenyl)methoxy]sulfonic acid)