ChemFOnt: Showing chemical card for {4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid (CFc000148936)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:21 UTC

Chemfont ID

CFc000148936

Molecule Identification

Common Name

{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid

Definition

{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review a significant number of articles have been published on {4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonate	Generator
{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulphonate	Generator
{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₃NO₆S

Average Molecular Weight

347.34

Monoisotopic Molecular Weight

347.046358317

IUPAC Name

{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C2C(CC3=CC=C(OS(O)(=O)=O)C=C3)=NC=CC2=C1

InChI Identifier

InChI=1S/C16H13NO6S/c18-15-8-11-5-6-17-14(13(11)9-16(15)19)7-10-1-3-12(4-2-10)23-24(20,21)22/h1-6,8-9,18-19H,7H2,(H,20,21,22)

InChI Key

VLWHWHJFOATXSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Phenylsulfate
Arylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyridine
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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	0.073 g/L	ALOGPS
logP	0.72	ALOGPS
logP	-0.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.6 m³·mol⁻¹	ChemAxon
Polarizability	32.85 Å³	ChemAxon
Number of Rings	3	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

HMDB0168528

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 {4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid (CFc000148936)

MOL for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

PDB for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

Structure for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000148936 ({4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]phenyl}oxidanesulfonic acid)