ChemFOnt: Showing chemical card for [3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid (CFc000149084)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:38 UTC

Chemfont ID

CFc000149084

Molecule Identification

Common Name

[3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid

Definition

[3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. [3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-(Isothiocyanatomethyl)phenyl]oxidanesulfonate	Generator
[3-(Isothiocyanatomethyl)phenyl]oxidanesulphonate	Generator
[3-(Isothiocyanatomethyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₈H₇NO₄S₂

Average Molecular Weight

245.27

Monoisotopic Molecular Weight

244.981650057

IUPAC Name

[3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid

Traditional Name

[3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=CC=CC(CN=C=S)=C1

InChI Identifier

InChI=1S/C8H7NO4S2/c10-15(11,12)13-8-3-1-2-7(4-8)5-9-6-14/h1-4H,5H2,(H,10,11,12)

InChI Key

DERNQDHFXDTGLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.22	ALOGPS
logP	2.02	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.91 m³·mol⁻¹	ChemAxon
Polarizability	22.25 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

HMDB0168676

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 [3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid (CFc000149084)

MOL for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

PDB for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

SMILES for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

INCHI for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

Structure for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000149084 ([3-(isothiocyanatomethyl)phenyl]oxidanesulfonic acid)