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

C8H14Br4O6S2 — CID 98532651

IUPAC[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](Br)CBr)[C@H](Br)CBr
InChIInChI=1S/C8H14Br4O6S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeyLCEGZGDJLWWHTG-XUTVFYLZSA-N
MW589.94 g/mol
LogP1.99
Rot. Bonds9

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

[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate (PubChem CID 98532651) has the molecular formula C8H14Br4O6S2 and a molecular weight of 589.94 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
PubChem CID98532651
Molecular FormulaC8H14Br4O6S2
Molecular Weight589.94 g/mol
Exact Mass585.70
IUPAC Name[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](Br)CBr)[C@H](Br)CBr
InChIInChI=1S/C8H14Br4O6S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeyLCEGZGDJLWWHTG-XUTVFYLZSA-N
XLogP1.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.94
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate (CID 98532651) is [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]([C@H](OS(C)(=O)=O)[C@H](Br)CBr)[C@H](Br)CBr.
What is the InChIKey of [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
The InChIKey is LCEGZGDJLWWHTG-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H14Br4O6S2/c1-19(13,14)17-7(5(11)3-9)8(6(12)4-10)18-20(2,15)16/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate?
[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate has a molecular weight of 589.94 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate is sourced from PubChem (CID 98532651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).