ChemFOnt: Showing chemical card for {2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid (CFc000146239)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:41 UTC

Chemfont ID

CFc000146239

Molecule Identification

Common Name

{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid

Definition

{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on {2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonate	Generator
{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulphonate	Generator
{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulphonic acid	Generator

Chemical Formula

C₁₉H₂₁NO₆S

Average Molecular Weight

391.44

Monoisotopic Molecular Weight

391.108958574

IUPAC Name

{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid

Traditional Name

2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CNC1=CC2=CC=CC=C2C2=C1C(CCOS(O)(=O)=O)=CC(OC)=C2OC

InChI Identifier

InChI=1S/C19H21NO6S/c1-20-15-10-12-6-4-5-7-14(12)18-17(15)13(8-9-26-27(21,22)23)11-16(24-2)19(18)25-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22,23)

InChI Key

DRZPJFYZPVWBFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Tyrosol derivative
Anisole
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary amine
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	1.71	ALOGPS
logP	2.15	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.64 m³·mol⁻¹	ChemAxon
Polarizability	40.44 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0165831

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 {2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid (CFc000146239)

MOL for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

3D MOL for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

3D SDF for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

3D-SDF for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

PDB for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

3D PDB for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

SMILES for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

INCHI for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

Structure for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)

3D Structure for CFc000146239 ({2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}sulfonic acid)