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

C6H13NO6S2 — CID 13329890

IUPAC[(3S,4S)-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-/m0/s1
InChIKeyPIQIYHMQDIZBBJ-WDSKDSINSA-N
MW259.31 g/mol
LogP-1.72
Rot. Bonds4

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

[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (PubChem CID 13329890) has the molecular formula C6H13NO6S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
PubChem CID13329890
Molecular FormulaC6H13NO6S2
Molecular Weight259.31 g/mol
Exact Mass259.02
IUPAC Name[(3S,4S)-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-/m0/s1
InChIKeyPIQIYHMQDIZBBJ-WDSKDSINSA-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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Related Compounds

Pyrrolidin-3-yl methanesulfonate
CID 17890411
(4-Methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide
CID 13329889
[(3R)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
CID 18661068
1-(Methylsulfonyl)pyrrolidin-3-yl methanesulfonate
CID 19077563
Pyrrolidin-3-YL methanesulfonate hydrochloride
CID 19596760
[(3R)-pyrrolidin-3-yl] methanesulfonate
CID 54306795
[(3S)-pyrrolidin-3-yl] methanesulfonate
CID 54306796
(3S,4S)-3,4-bis-[(methylsulfonyl)oxy]pyrrolidine hydrochloride
CID 57462946
(3S)-1-(methylsulfonyl)pyrrolidin-3-yl methanesulfonate
CID 59816083
(S)-3-methanesulfonyloxypyrrolidine hydrochloride
CID 86754980
[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate
CID 87489285

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (CID 13329890) is [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CNC[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The InChIKey is PIQIYHMQDIZBBJ-WDSKDSINSA-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-/m0/s1.
What are the key properties of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
[(3S,4S)-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 [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 13329890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).