[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate

C6H13NO5S2 — CID 59816083

IUPAC[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C6H13NO5S2/c1-13(8,9)7-4-3-6(5-7)12-14(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyOVXKTWMUCRETTD-LURJTMIESA-N
MW243.31 g/mol
LogP-1.00
Rot. Bonds3

About [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate

[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate (PubChem CID 59816083) has the molecular formula C6H13NO5S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
PubChem CID59816083
Molecular FormulaC6H13NO5S2
Molecular Weight243.31 g/mol
Exact Mass243.02
IUPAC Name[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C6H13NO5S2/c1-13(8,9)7-4-3-6(5-7)12-14(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyOVXKTWMUCRETTD-LURJTMIESA-N
XLogP-1.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate (CID 59816083) is [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate?
The InChIKey is OVXKTWMUCRETTD-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO5S2/c1-13(8,9)7-4-3-6(5-7)12-14(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate?
[(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate has a molecular weight of 243.31 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 59816083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).