[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate

C8H18O10S2 — CID 97038452

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

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

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate (PubChem CID 97038452) has the molecular formula C8H18O10S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
PubChem CID97038452
Molecular FormulaC8H18O10S2
Molecular Weight338.36 g/mol
Exact Mass338.03
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(C)(=O)=O
InChIInChI=1S/C8H18O10S2/c1-19(13,14)17-3-5(9)7(11)8(12)6(10)4-18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyODOISJJCWUVNDJ-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,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
CID 14283013
[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 140990672
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
CID 23617416
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
CID 87961771
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
CID 175220231
(2-amino-3-hydroxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 21337472

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate (CID 97038452) is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate?
The InChIKey is ODOISJJCWUVNDJ-KVFPUHGPSA-N. The full InChI is InChI=1S/C8H18O10S2/c1-19(13,14)17-3-5(9)7(11)8(12)6(10)4-18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6+,7-,8+.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate?
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] 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)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate is sourced from PubChem (CID 97038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).