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(3-Hydroxy-6-methoxy-2-methyloxan-4-yl) 4-methylbenzenesulfonate

PubChem CID
269003
Structure
(3-Hydroxy-6-methoxy-2-methyloxan-4-yl) 4-methylbenzenesulfonate_small.png
(3-Hydroxy-6-methoxy-2-methyloxan-4-yl) 4-methylbenzenesulfonate_3D_Structure.png
Molecular Formula
Synonyms
  • 18981-61-8
  • NSC109521
  • 72002-50-7
  • DTXSID90940502
  • NSC185343
Molecular Weight
316.37 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(3-Hydroxy-6-methoxy-2-methyloxan-4-yl) 4-methylbenzenesulfonate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Tos(-3)2,6-deoxy-Hex1Me
IUPAC
methyl 2,6-dideoxy-3-O-tosyl-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3-hydroxy-6-methoxy-2-methyloxan-4-yl) 4-methylbenzenesulfonate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H20O6S/c1-9-4-6-11(7-5-9)21(16,17)20-12-8-13(18-3)19-10(2)14(12)15/h4-7,10,12-15H,8H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CC1C(C(CC(O1)OC)OS(=O)(=O)C2=CC=C(C=C2)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C14H20O6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 CAS

18981-61-8
72002-50-7

3.3.2 DSSTox Substance ID

3.3.3 NSC Number

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.37 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
316.09805953 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
316.09805953 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
423
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
4
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 2019.01.04)

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

CONTENTS