ChemFOnt: Showing chemical card for [(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid (CFc000106949)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:35 UTC

Chemfont ID

CFc000106949

Molecule Identification

Common Name

[(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid

Definition

[(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2-pentyl-3-phenyloxiran-2-yl)methanol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-Pentyl-3-phenyloxiran-2-yl)methoxy]sulfonate	Generator
[(2-Pentyl-3-phenyloxiran-2-yl)methoxy]sulphonate	Generator
[(2-Pentyl-3-phenyloxiran-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₄H₂₀O₅S

Average Molecular Weight

300.37

Monoisotopic Molecular Weight

300.103144918

IUPAC Name

[(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid

Traditional Name

(2-pentyl-3-phenyloxiran-2-yl)methoxysulfonic acid

CAS Registry Number

None

SMILES

CCCCCC1(COS(O)(=O)=O)OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H20O5S/c1-2-3-7-10-14(11-18-20(15,16)17)13(19-14)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,15,16,17)

InChI Key

WOTHSDMFJMLDDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126540)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	1.24	ALOGPS
logP	3.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	74.25 m³·mol⁻¹	ChemAxon
Polarizability	30.71 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

HMDB0126540

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085415

KNApSAcK ID

Not Available

Chemspider ID

74851926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832953

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid (CFc000106949)

MOL for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

PDB for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

SMILES for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

INCHI for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

Structure for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000106949 ([(2-pentyl-3-phenyloxiran-2-yl)methoxy]sulfonic acid)