[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate

C8H18O10S2 — CID 98505816

IUPAC[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C8H18O10S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyVGFGPWKIJVCELG-KVFPUHGPSA-N
MW338.36 g/mol
LogP-3.62
Rot. Bonds9

About [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate

[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate (PubChem CID 98505816) has the molecular formula C8H18O10S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
PubChem CID98505816
Molecular FormulaC8H18O10S2
Molecular Weight338.36 g/mol
Exact Mass338.03
IUPAC Name[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C8H18O10S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyVGFGPWKIJVCELG-KVFPUHGPSA-N
XLogP-3.62
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-3.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
CID 85293095
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
CID 23617416
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98532651
[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
CID 87496728
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
(1-hydroxy-5-oxopentan-2-yl) methanesulfonate
CID 71379664

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate (CID 98505816) is [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](O)CO)[C@@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The InChIKey is VGFGPWKIJVCELG-KVFPUHGPSA-N. The full InChI is InChI=1S/C8H18O10S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6+,7-,8+.
What are the key properties of [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate has a molecular weight of 338.36 g/mol, XLogP of -3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate is sourced from PubChem (CID 98505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).