[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate

C6H13BrO6S2 — CID 10892715

IUPAC[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Br)COS(C)(=O)=O
InChIInChI=1S/C6H13BrO6S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyAQOJSCAOFHJXTN-LURJTMIESA-N
MW325.20 g/mol
LogP0.09
Rot. Bonds7

About [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate

[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 10892715) has the molecular formula C6H13BrO6S2 and a molecular weight of 325.20 g/mol. Its IUPAC name is [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID10892715
Molecular FormulaC6H13BrO6S2
Molecular Weight325.20 g/mol
Exact Mass323.93
IUPAC Name[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Br)COS(C)(=O)=O
InChIInChI=1S/C6H13BrO6S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyAQOJSCAOFHJXTN-LURJTMIESA-N
XLogP0.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 50.09
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 [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate (CID 10892715) is [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate is CS(=O)(=O)OCC[C@H](Br)COS(C)(=O)=O.
What is the InChIKey of [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is AQOJSCAOFHJXTN-LURJTMIESA-N. The full InChI is InChI=1S/C6H13BrO6S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate?
[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 325.20 g/mol, XLogP of 0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 10892715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).