(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate

C8H17NO5S2 — CID 176936453

IUPAC(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCNC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO5S2/c1-15(10,11)8-5-7(3-4-9-8)6-14-16(2,12)13/h7-9H,3-6H2,1-2H3
InChIKeyBMXIHYGCVRVCNA-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.67
Rot. Bonds4

About (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate

(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate (PubChem CID 176936453) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate
PubChem CID176936453
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCNC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO5S2/c1-15(10,11)8-5-7(3-4-9-8)6-14-16(2,12)13/h7-9H,3-6H2,1-2H3
InChIKeyBMXIHYGCVRVCNA-UHFFFAOYSA-N
XLogP-0.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methylsulfonylpiperidin-4-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 (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate (CID 176936453) is (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCNC(S(C)(=O)=O)C1.
What is the InChIKey of (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate?
The InChIKey is BMXIHYGCVRVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-15(10,11)8-5-7(3-4-9-8)6-14-16(2,12)13/h7-9H,3-6H2,1-2H3.
What are the key properties of (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate?
(2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate has a molecular weight of 271.36 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylpiperidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 176936453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).