ChemFOnt: Showing chemical card for [(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid (CFc000158437)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:44 UTC

Chemfont ID

CFc000158437

Molecule Identification

Common Name

[(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid

Definition

[(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on [(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1,4,5-Trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonate	Generator
[(1,4,5-Trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulphonate	Generator
[(1,4,5-Trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₂H₁₂O₇S

Average Molecular Weight

300.28

Monoisotopic Molecular Weight

300.0303739

IUPAC Name

[(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid

Traditional Name

(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=C(C=CC=C2O)C(O)=C1COS(O)(=O)=O

InChI Identifier

InChI=1S/C12H12O7S/c1-6-8(5-19-20(16,17)18)12(15)7-3-2-4-9(13)10(7)11(6)14/h2-4,13-15H,5H2,1H3,(H,16,17,18)

InChI Key

CFBPOAKUVNLFRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Hydroquinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.52 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	1.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.3 m³·mol⁻¹	ChemAxon
Polarizability	27.86 Å³	ChemAxon
Number of Rings	2	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

HMDB0178029

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 [(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid (CFc000158437)

MOL for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

PDB for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

SMILES for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

INCHI for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

Structure for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000158437 ([(1,4,5-trihydroxy-3-methylnaphthalen-2-yl)methoxy]sulfonic acid)