ChemFOnt: Showing chemical card for Morin-5'-sulfonic acid (CFc000234409)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:15 UTC

Chemfont ID

CFc000234409

Molecule Identification

Common Name

Morin-5'-sulfonic acid

Definition

Morin-5'-sulfonic acid, also known as morin-5'-sulphonate, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Morin-5'-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Morin-5'-sulfonate	Generator
Morin-5'-sulphonate	Generator
Morin-5'-sulphonic acid	Generator
Morin-5'-sulfonic acid sodium salt	MeSH

Chemical Formula

C₁₄H₁₁NOS

Average Molecular Weight

241.31

Monoisotopic Molecular Weight

241.056135152

IUPAC Name

N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

Traditional Name

N-phenyl-N-(prop-2-yn-1-yl)thiophene-2-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(N(CC#C)C1=CC=CC=C1)C1=CC=CS1

InChI Identifier

InChI=1S/C14H11NOS/c1-2-10-15(12-7-4-3-5-8-12)14(16)13-9-6-11-17-13/h1,3-9,11H,10H2

InChI Key

IEYFQXRAJFBTTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
2-heteroaryl carboxamide
Thiophene carboxylic acid or derivatives
Thiophene carboxamide
Heteroaromatic compound
Thiophene
Tertiary carboxylic acid amide
Carboxamide group
Acetylide
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.07	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.18 m³·mol⁻¹	ChemAxon
Polarizability	24.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0254884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67175123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86098104

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Morin-5'-sulfonic acid (CFc000234409)

MOL for CFc000234409 (Morin-5'-sulfonic acid)

3D MOL for CFc000234409 (Morin-5'-sulfonic acid)

3D SDF for CFc000234409 (Morin-5'-sulfonic acid)

3D-SDF for CFc000234409 (Morin-5'-sulfonic acid)

PDB for CFc000234409 (Morin-5'-sulfonic acid)

3D PDB for CFc000234409 (Morin-5'-sulfonic acid)

SMILES for CFc000234409 (Morin-5'-sulfonic acid)

INCHI for CFc000234409 (Morin-5'-sulfonic acid)

Structure for CFc000234409 (Morin-5'-sulfonic acid)

3D Structure for CFc000234409 (Morin-5'-sulfonic acid)