(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate

C6H13NO6S2 — CID 13329888

IUPAC(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CNCC1OS(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
InChIKeyPIQIYHMQDIZBBJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP-1.72
Rot. Bonds4

About (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate

(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate (PubChem CID 13329888) has the molecular formula C6H13NO6S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
PubChem CID13329888
Molecular FormulaC6H13NO6S2
Molecular Weight259.31 g/mol
Exact Mass259.02
IUPAC Name(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CNCC1OS(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
InChIKeyPIQIYHMQDIZBBJ-UHFFFAOYSA-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 (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate?
The IUPAC name of (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate (CID 13329888) is (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate.
What is the SMILES notation for (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate?
The canonical SMILES for (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate is CS(=O)(=O)OC1CNCC1OS(C)(=O)=O.
What is the InChIKey of (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate?
The InChIKey is PIQIYHMQDIZBBJ-UHFFFAOYSA-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.
What are the key properties of (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate?
(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 (4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate is sourced from PubChem (CID 13329888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).