(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate

C7H15NO5S2 — CID 131211773

IUPAC(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-4-3-7(5-8)6-13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyWHORJUXWXFZMAH-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.76
Rot. Bonds4

About (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate

(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate (PubChem CID 131211773) has the molecular formula C7H15NO5S2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate
PubChem CID131211773
Molecular FormulaC7H15NO5S2
Molecular Weight257.33 g/mol
Exact Mass257.04
IUPAC Name(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-4-3-7(5-8)6-13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyWHORJUXWXFZMAH-UHFFFAOYSA-N
XLogP-0.76
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 ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate (CID 131211773) is (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate?
The InChIKey is WHORJUXWXFZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S2/c1-14(9,10)8-4-3-7(5-8)6-13-15(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate?
(1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate has a molecular weight of 257.33 g/mol, XLogP of -0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpyrrolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 131211773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).