[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate

C6H13NO6S2 — CID 54191195

IUPAC[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11/h5-7H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyPIQIYHMQDIZBBJ-PHDIDXHHSA-N
MW259.31 g/mol
LogP-1.72
Rot. Bonds4

About [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate

[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (PubChem CID 54191195) has the molecular formula C6H13NO6S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
PubChem CID54191195
Molecular FormulaC6H13NO6S2
Molecular Weight259.31 g/mol
Exact Mass259.02
IUPAC Name[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11/h5-7H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyPIQIYHMQDIZBBJ-PHDIDXHHSA-N
XLogP-1.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (CID 54191195) is [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CNC[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The InChIKey is PIQIYHMQDIZBBJ-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11/h5-7H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate has a molecular weight of 259.31 g/mol, XLogP of -1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 54191195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).