[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate

C6H12O9S3 — CID 98575301

IUPAC[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OS(=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C6H12O9S3/c1-17(8,9)12-3-5-6(15-16(7)14-5)4-13-18(2,10)11/h5-6H,3-4H2,1-2H3/t5-,6+,16?
InChIKeyNUIVNAIWDLKFPS-MSDIUINRSA-N
MW324.35 g/mol
LogP-1.70
Rot. Bonds6

About [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate

[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate (PubChem CID 98575301) has the molecular formula C6H12O9S3 and a molecular weight of 324.35 g/mol. Its IUPAC name is [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate
PubChem CID98575301
Molecular FormulaC6H12O9S3
Molecular Weight324.35 g/mol
Exact Mass323.96
IUPAC Name[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OS(=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C6H12O9S3/c1-17(8,9)12-3-5-6(15-16(7)14-5)4-13-18(2,10)11/h5-6H,3-4H2,1-2H3/t5-,6+,16?
InChIKeyNUIVNAIWDLKFPS-MSDIUINRSA-N
XLogP-1.70
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate (CID 98575301) is [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OS(=O)O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate?
The InChIKey is NUIVNAIWDLKFPS-MSDIUINRSA-N. The full InChI is InChI=1S/C6H12O9S3/c1-17(8,9)12-3-5-6(15-16(7)14-5)4-13-18(2,10)11/h5-6H,3-4H2,1-2H3/t5-,6+,16?.
What are the key properties of [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate?
[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate has a molecular weight of 324.35 g/mol, XLogP of -1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 98575301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).