ChemFOnt: Showing chemical card for (3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid (CFc000237333)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:36 UTC

Chemfont ID

CFc000237333

Molecule Identification

Common Name

(3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid

Definition

[3-methoxy-4-(phosphonooxy)phenyl]carbonylsulfonic acid belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Based on a literature review very few articles have been published on [3-methoxy-4-(phosphonooxy)phenyl]carbonylsulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-Methoxy-4-(phosphonooxy)phenyl]carbonylsulfonate	Generator
[3-Methoxy-4-(phosphonooxy)phenyl]carbonylsulphonate	Generator
[3-Methoxy-4-(phosphonooxy)phenyl]carbonylsulphonic acid	Generator
(3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonate	Generator
(3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulphonate	Generator
(3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulphonic acid	Generator

Chemical Formula

C₈H₉O₉PS

Average Molecular Weight

312.18

Monoisotopic Molecular Weight

311.970490042

IUPAC Name

[3-methoxy-4-(phosphonooxy)phenyl]carbonylsulfonic acid

Traditional Name

[3-methoxy-4-(phosphonooxy)phenyl]carbonylsulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OP(O)(O)=O)C=CC(=C1)C(=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C8H9O9PS/c1-16-7-4-5(8(9)19(13,14)15)2-3-6(7)17-18(10,11)12/h2-4H,1H3,(H2,10,11,12)(H,13,14,15)

InChI Key

ARBWFKBMXJNIEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Benzoic acid or derivatives
Thiobenzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acylsulfonic acid or derivatives
Acylsulfonic acid
Organic sulfonic acid or derivatives
Sulfonyl
Ether
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.79 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	0.0002	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.56 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	1	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

HMDB0257809

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

53657791

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid (CFc000237333)

MOL for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

3D MOL for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

3D SDF for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

3D-SDF for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

PDB for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

3D PDB for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

SMILES for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

INCHI for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

Structure for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)

3D Structure for CFc000237333 ((3-Methoxy-4-phosphonooxyphenyl)-oxomethanesulfonic acid)