(1-methylpiperidin-1-ium-1-yl)methanesulfonate

C7H15NO3S — CID 10420128

IUPAC(1-methylpiperidin-1-ium-1-yl)methanesulfonate
SMILESC[N+]1(CS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C7H15NO3S/c1-8(7-12(9,10)11)5-3-2-4-6-8/h2-7H2,1H3
InChIKeyGPAAEXYTRXIWHR-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.12
Rot. Bonds2

About (1-methylpiperidin-1-ium-1-yl)methanesulfonate

(1-methylpiperidin-1-ium-1-yl)methanesulfonate (PubChem CID 10420128) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-1-yl)methanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-1-yl)methanesulfonate
PubChem CID10420128
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-methylpiperidin-1-ium-1-yl)methanesulfonate
SMILESC[N+]1(CS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C7H15NO3S/c1-8(7-12(9,10)11)5-3-2-4-6-8/h2-7H2,1H3
InChIKeyGPAAEXYTRXIWHR-UHFFFAOYSA-N
XLogP0.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-1-yl)methanesulfonate?
The IUPAC name of (1-methylpiperidin-1-ium-1-yl)methanesulfonate (CID 10420128) is (1-methylpiperidin-1-ium-1-yl)methanesulfonate.
What is the SMILES notation for (1-methylpiperidin-1-ium-1-yl)methanesulfonate?
The canonical SMILES for (1-methylpiperidin-1-ium-1-yl)methanesulfonate is C[N+]1(CS(=O)(=O)[O-])CCCCC1.
What is the InChIKey of (1-methylpiperidin-1-ium-1-yl)methanesulfonate?
The InChIKey is GPAAEXYTRXIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8(7-12(9,10)11)5-3-2-4-6-8/h2-7H2,1H3.
What are the key properties of (1-methylpiperidin-1-ium-1-yl)methanesulfonate?
(1-methylpiperidin-1-ium-1-yl)methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-1-yl)methanesulfonate is sourced from PubChem (CID 10420128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).