piperidin-1-yl methanesulfonate

C6H13NO3S — CID 57030452

IUPACpiperidin-1-yl methanesulfonate
SMILESCS(=O)(=O)ON1CCCCC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H2,1H3
InChIKeyMXLUQLPDHXJJGL-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.36
Rot. Bonds2

About piperidin-1-yl methanesulfonate

piperidin-1-yl methanesulfonate (PubChem CID 57030452) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is piperidin-1-yl methanesulfonate.

Molecular Properties

Compound Namepiperidin-1-yl methanesulfonate
PubChem CID57030452
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namepiperidin-1-yl methanesulfonate
SMILESCS(=O)(=O)ON1CCCCC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H2,1H3
InChIKeyMXLUQLPDHXJJGL-UHFFFAOYSA-N
XLogP0.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl methanesulfonate?
The IUPAC name of piperidin-1-yl methanesulfonate (CID 57030452) is piperidin-1-yl methanesulfonate.
What is the SMILES notation for piperidin-1-yl methanesulfonate?
The canonical SMILES for piperidin-1-yl methanesulfonate is CS(=O)(=O)ON1CCCCC1.
What is the InChIKey of piperidin-1-yl methanesulfonate?
The InChIKey is MXLUQLPDHXJJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H2,1H3.
What are the key properties of piperidin-1-yl methanesulfonate?
piperidin-1-yl methanesulfonate has a molecular weight of 179.24 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl methanesulfonate is sourced from PubChem (CID 57030452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).