2-hydroxyethanesulfonic acid;1-methylpiperidine

C8H19NO4S — CID 139410615

IUPAC2-hydroxyethanesulfonic acid;1-methylpiperidine
SMILESCN1CCCCC1.O=S(=O)(O)CCO
InChIInChI=1S/C6H13N.C2H6O4S/c1-7-5-3-2-4-6-7;3-1-2-7(4,5)6/h2-6H2,1H3;3H,1-2H2,(H,4,5,6)
InChIKeyOTKPWPQHVZAEJX-UHFFFAOYSA-N
MW225.31 g/mol
LogP-0.03
Rot. Bonds2

About 2-hydroxyethanesulfonic acid;1-methylpiperidine

2-hydroxyethanesulfonic acid;1-methylpiperidine (PubChem CID 139410615) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;1-methylpiperidine.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;1-methylpiperidine
PubChem CID139410615
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name2-hydroxyethanesulfonic acid;1-methylpiperidine
SMILESCN1CCCCC1.O=S(=O)(O)CCO
InChIInChI=1S/C6H13N.C2H6O4S/c1-7-5-3-2-4-6-7;3-1-2-7(4,5)6/h2-6H2,1H3;3H,1-2H2,(H,4,5,6)
InChIKeyOTKPWPQHVZAEJX-UHFFFAOYSA-N
XLogP-0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;1-methylpiperidine?
The IUPAC name of 2-hydroxyethanesulfonic acid;1-methylpiperidine (CID 139410615) is 2-hydroxyethanesulfonic acid;1-methylpiperidine.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;1-methylpiperidine?
The canonical SMILES for 2-hydroxyethanesulfonic acid;1-methylpiperidine is CN1CCCCC1.O=S(=O)(O)CCO.
What is the InChIKey of 2-hydroxyethanesulfonic acid;1-methylpiperidine?
The InChIKey is OTKPWPQHVZAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2H6O4S/c1-7-5-3-2-4-6-7;3-1-2-7(4,5)6/h2-6H2,1H3;3H,1-2H2,(H,4,5,6).
What are the key properties of 2-hydroxyethanesulfonic acid;1-methylpiperidine?
2-hydroxyethanesulfonic acid;1-methylpiperidine has a molecular weight of 225.31 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;1-methylpiperidine is sourced from PubChem (CID 139410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).