(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate

C7H15NO5S2 — CID 19077561

IUPAC(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCN1S(C)(=O)=O
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-4-7(8)6-13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyAKNKHURYQORHRR-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.61
Rot. Bonds4

About (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate

(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate (PubChem CID 19077561) has the molecular formula C7H15NO5S2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate
PubChem CID19077561
Molecular FormulaC7H15NO5S2
Molecular Weight257.33 g/mol
Exact Mass257.04
IUPAC Name(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCN1S(C)(=O)=O
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-4-7(8)6-13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyAKNKHURYQORHRR-UHFFFAOYSA-N
XLogP-0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.61
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

Propane-1-sulfonic acid (R)-1-(propane-1-sulfonyl)-pyrrolidin-2-ylmethyl ester
CID 59547752
[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 87237910
[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661066
[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661067
(1-Methylpyrrolidin-2-yl)methyl methanesulfonate
CID 20597147
(1-(Methylsulfonyl)pyrrolidin-2-yl)methanol
CID 20696594
(1-Methylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanol
CID 22671595
[(2S)-1-Methanesulfonylpyrrolidin-2-yl]methanol
CID 28345644
[(2R)-1-methanesulfonylpyrrolidin-2-yl]methanol
CID 39086670
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
(S)-(1-Methylpyrrolidin-2-yl)methyl methanesulfonate
CID 59119764
2-(Methoxymethyl)-1-methylsulfonylpyrrolidine
CID 71325167

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate?
The IUPAC name of (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate (CID 19077561) is (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate?
The canonical SMILES for (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCCN1S(C)(=O)=O.
What is the InChIKey of (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate?
The InChIKey is AKNKHURYQORHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-4-7(8)6-13-15(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate?
(1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate has a molecular weight of 257.33 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 19077561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).