piperidin-4-ylmethyl methanesulfonate

C7H15NO3S — CID 87139791

IUPACpiperidin-4-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCNCC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-2-4-8-5-3-7/h7-8H,2-6H2,1H3
InChIKeyHQDFLAJBNTUALB-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.04
Rot. Bonds3

About piperidin-4-ylmethyl methanesulfonate

piperidin-4-ylmethyl methanesulfonate (PubChem CID 87139791) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is piperidin-4-ylmethyl methanesulfonate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl methanesulfonate
PubChem CID87139791
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Namepiperidin-4-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCNCC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-2-4-8-5-3-7/h7-8H,2-6H2,1H3
InChIKeyHQDFLAJBNTUALB-UHFFFAOYSA-N
XLogP-0.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl methanesulfonate?
The IUPAC name of piperidin-4-ylmethyl methanesulfonate (CID 87139791) is piperidin-4-ylmethyl methanesulfonate.
What is the SMILES notation for piperidin-4-ylmethyl methanesulfonate?
The canonical SMILES for piperidin-4-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CCNCC1.
What is the InChIKey of piperidin-4-ylmethyl methanesulfonate?
The InChIKey is HQDFLAJBNTUALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-2-4-8-5-3-7/h7-8H,2-6H2,1H3.
What are the key properties of piperidin-4-ylmethyl methanesulfonate?
piperidin-4-ylmethyl methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl methanesulfonate is sourced from PubChem (CID 87139791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).