2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether
PubChem CID
14261266
Structure
Molecular Formula
Synonyms
- Q63395989
- 2-methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether
Molecular Weight
262.28 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-25
Description
4-Methylsulfonylmethyl-5-methoxymethyl-1,2,3-benzenetriol has been reported in Grateloupia filicina with data available.
Chemical Structure Depiction
5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene-1,2,3-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H14O6S/c1-16-4-6-3-8(11)10(13)9(12)7(6)5-17(2,14)15/h3,11-13H,4-5H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XUKVXIFSYPSVIJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COCC1=CC(=C(C(=C1CS(=O)(=O)C)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H14O6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
262.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
262.05110934 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
262.05110934 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
335
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-300
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
65 99.99
183 54.50
80 38
63 37.50
165 29
License
CC BY-NC-SA
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-300
Instrument Type
CI-B
Ionization Mode
positive
Top 5 Peaks
98 99.99
115 16
52 6
262 5
280 3.50
License
CC BY-NC-SA
Accession ID
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
JEOL JMS-D-300
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
65 999
183 545
80 380
63 375
165 290
License
CC BY-NC-SA
Accession ID
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
JEOL JMS-D-300
Instrument Type
CI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 200 eV
Top 5 Peaks
98 999
115 160
52 60
262 50
280 35
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4-Methylsulfonylmethyl-5-methoxymethyl-1,2,3-benzenetriolhttps://www.wikidata.org/wiki/Q63395989LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- MassBank Europe2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL METHYL ETHERhttps://massbank.eu/MassBank/Result.jsp?inchikey=XUKVXIFSYPSVIJ-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL METHYL ETHERhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27XUKVXIFSYPSVIJ-UHFFFAOYSA-N%27)
- SpectraBase2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl etherhttps://spectrabase.com/spectrum/C0AYrM9nMEAPHENOL-B;2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL-METHYLETHERhttps://spectrabase.com/spectrum/CbPdRDZxBrn
- Wikidata4-Methylsulfonylmethyl-5-methoxymethyl-1,2,3-benzenetriolhttps://www.wikidata.org/wiki/Q63395989
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS