2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid

C8H18NO6PS — CID 57146469

IUPAC2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid
SMILESCN1CCCC(C(CS(=O)(=O)O)P(=O)(O)O)C1
InChIInChI=1S/C8H18NO6PS/c1-9-4-2-3-7(5-9)8(16(10,11)12)6-17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyZMDUQZSTNVRUFW-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.24
Rot. Bonds4

About 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid

2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid (PubChem CID 57146469) has the molecular formula C8H18NO6PS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid
PubChem CID57146469
Molecular FormulaC8H18NO6PS
Molecular Weight287.27 g/mol
Exact Mass287.06
IUPAC Name2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid
SMILESCN1CCCC(C(CS(=O)(=O)O)P(=O)(O)O)C1
InChIInChI=1S/C8H18NO6PS/c1-9-4-2-3-7(5-9)8(16(10,11)12)6-17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyZMDUQZSTNVRUFW-UHFFFAOYSA-N
XLogP-0.24
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid?
The IUPAC name of 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid (CID 57146469) is 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid is CN1CCCC(C(CS(=O)(=O)O)P(=O)(O)O)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid?
The InChIKey is ZMDUQZSTNVRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO6PS/c1-9-4-2-3-7(5-9)8(16(10,11)12)6-17(13,14)15/h7-8H,2-6H2,1H3,(H2,10,11,12)(H,13,14,15).
What are the key properties of 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid?
2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid has a molecular weight of 287.27 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid is sourced from PubChem (CID 57146469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).