2-piperidin-4-ylethyl methanesulfonate

C8H17NO3S — CID 91238311

IUPAC2-piperidin-4-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCNCC1
InChIInChI=1S/C8H17NO3S/c1-13(10,11)12-7-4-8-2-5-9-6-3-8/h8-9H,2-7H2,1H3
InChIKeyFIYCQVUJZJDFBQ-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.35
Rot. Bonds4

About 2-piperidin-4-ylethyl methanesulfonate

2-piperidin-4-ylethyl methanesulfonate (PubChem CID 91238311) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-piperidin-4-ylethyl methanesulfonate.

Molecular Properties

Compound Name2-piperidin-4-ylethyl methanesulfonate
PubChem CID91238311
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-piperidin-4-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCNCC1
InChIInChI=1S/C8H17NO3S/c1-13(10,11)12-7-4-8-2-5-9-6-3-8/h8-9H,2-7H2,1H3
InChIKeyFIYCQVUJZJDFBQ-UHFFFAOYSA-N
XLogP0.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.35
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 2-piperidin-4-ylethyl methanesulfonate?
The IUPAC name of 2-piperidin-4-ylethyl methanesulfonate (CID 91238311) is 2-piperidin-4-ylethyl methanesulfonate.
What is the SMILES notation for 2-piperidin-4-ylethyl methanesulfonate?
The canonical SMILES for 2-piperidin-4-ylethyl methanesulfonate is CS(=O)(=O)OCCC1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylethyl methanesulfonate?
The InChIKey is FIYCQVUJZJDFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-13(10,11)12-7-4-8-2-5-9-6-3-8/h8-9H,2-7H2,1H3.
What are the key properties of 2-piperidin-4-ylethyl methanesulfonate?
2-piperidin-4-ylethyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylethyl methanesulfonate is sourced from PubChem (CID 91238311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).