[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate

C6H12O7S2 — CID 86591773

IUPAC[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C6H12O7S2/c1-14(7,8)11-3-5-6(13-5)4-12-15(2,9)10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyXDQBWQRSDPYZEX-OLQVQODUSA-N
MW260.29 g/mol
LogP-1.29
Rot. Bonds6

About [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate

[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate (PubChem CID 86591773) has the molecular formula C6H12O7S2 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate
PubChem CID86591773
Molecular FormulaC6H12O7S2
Molecular Weight260.29 g/mol
Exact Mass260.00
IUPAC Name[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C6H12O7S2/c1-14(7,8)11-3-5-6(13-5)4-12-15(2,9)10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyXDQBWQRSDPYZEX-OLQVQODUSA-N
XLogP-1.29
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate (CID 86591773) is [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate?
The InChIKey is XDQBWQRSDPYZEX-OLQVQODUSA-N. The full InChI is InChI=1S/C6H12O7S2/c1-14(7,8)11-3-5-6(13-5)4-12-15(2,9)10/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate?
[(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate has a molecular weight of 260.29 g/mol, XLogP of -1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86591773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).