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2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether

PubChem CID
14261266
Structure
2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether_small.png
2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether_3D_Structure.png
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.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene-1,2,3-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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)

2.1.3 InChIKey

XUKVXIFSYPSVIJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COCC1=CC(=C(C(=C1CS(=O)(=O)C)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H14O6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
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

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License
CC BY-NC-SA
2 of 3
View All
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

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License
CC BY-NC-SA

4.2.2 Other MS

1 of 2
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

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
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

Thumbnail
Thumbnail
License
CC BY-NC-SA

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    4-Methylsulfonylmethyl-5-methoxymethyl-1,2,3-benzenetriol
    https://www.wikidata.org/wiki/Q63395989
  3. Natural Product Activity and Species Source (NPASS)
  4. MassBank Europe
    2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL METHYL ETHER
    https://massbank.eu/MassBank/Result.jsp?inchikey=XUKVXIFSYPSVIJ-UHFFFAOYSA-N
  5. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  6. SpectraBase
    2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether
    https://spectrabase.com/spectrum/C0AYrM9nMEA
    PHENOL-B;2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL-METHYLETHER
    https://spectrabase.com/spectrum/CbPdRDZxBrn
  7. Wikidata
    4-Methylsulfonylmethyl-5-methoxymethyl-1,2,3-benzenetriol
    https://www.wikidata.org/wiki/Q63395989
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS