ChemFOnt: Showing chemical card for [(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid (CFc000142275)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:01 UTC

Chemfont ID

CFc000142275

Molecule Identification

Common Name

[(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid

Definition

[(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on [(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-Methoxy-9H-carbazol-3-yl)methoxy]sulfonate	Generator
[(2-Methoxy-9H-carbazol-3-yl)methoxy]sulphonate	Generator
[(2-Methoxy-9H-carbazol-3-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₄H₁₃NO₅S

Average Molecular Weight

307.32

Monoisotopic Molecular Weight

307.051443697

IUPAC Name

[(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid

Traditional Name

(2-methoxy-9H-carbazol-3-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(COS(O)(=O)=O)C=C2C(NC3=CC=CC=C23)=C1

InChI Identifier

InChI=1S/C14H13NO5S/c1-19-14-7-13-11(6-9(14)8-20-21(16,17)18)10-4-2-3-5-12(10)15-13/h2-7,15H,8H2,1H3,(H,16,17,18)

InChI Key

MTHFAPQCFDHPEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Anisole
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Pyrrole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
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	0.042 g/L	ALOGPS
logP	1.03	ALOGPS
logP	2.22	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.74 m³·mol⁻¹	ChemAxon
Polarizability	30.59 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

HMDB0161867

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-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid (CFc000142275)

MOL for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

3D MOL for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

3D SDF for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

3D-SDF for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

PDB for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

3D PDB for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

SMILES for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

INCHI for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

Structure for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)

3D Structure for CFc000142275 ([(2-methoxy-9H-carbazol-3-yl)methoxy]sulfonic acid)