(1-methylsulfonylpyrrolidin-3-yl) methanesulfonate

C6H13NO5S2 — CID 19077563

IUPAC(1-methylsulfonylpyrrolidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(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
InChIKeyOVXKTWMUCRETTD-UHFFFAOYSA-N
MW243.31 g/mol
LogP-1.00
Rot. Bonds3

About (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate

(1-methylsulfonylpyrrolidin-3-yl) methanesulfonate (PubChem CID 19077563) has the molecular formula C6H13NO5S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylpyrrolidin-3-yl) methanesulfonate
PubChem CID19077563
Molecular FormulaC6H13NO5S2
Molecular Weight243.31 g/mol
Exact Mass243.02
IUPAC Name(1-methylsulfonylpyrrolidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(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
InChIKeyOVXKTWMUCRETTD-UHFFFAOYSA-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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Related Compounds

1-Methanesulfonylpyrrolidin-3-ol
CID 20745843
(4-Methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 13329890
[(3R)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
CID 18661068
(1-Ethylpyrrolidin-3-yl) methanesulfonate
CID 19971435
1-Methylpyrrolidin-3-yl methanesulfonate
CID 21914274
[(3R)-1-methylpyrrolidin-3-yl] methanesulfonate
CID 57937781
1-Methylsulfonyl-3-propan-2-yloxypyrrolidine
CID 58139945
(1-Phosphanylpyrrolidin-3-yl) methanesulfonate
CID 59502136
3-Methoxy-1-methylsulfonylpyrrolidine
CID 59625923
(3S)-1-(methylsulfonyl)pyrrolidin-3-yl methanesulfonate
CID 59816083
[(3R)-1-phosphanylpyrrolidin-3-yl] methanesulfonate
CID 59900622

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate?
The IUPAC name of (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate (CID 19077563) is (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate?
The canonical SMILES for (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate is CS(=O)(=O)OC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate?
The InChIKey is OVXKTWMUCRETTD-UHFFFAOYSA-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.
What are the key properties of (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate?
(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 (1-methylsulfonylpyrrolidin-3-yl) methanesulfonate is sourced from PubChem (CID 19077563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).