3-morpholin-4-ium-4-ylpropane-1-sulfonate

C7H15NO4S — CID 2723950

IUPAC3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH+]1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-N
MW209.27 g/mol
LogP-2.16
Rot. Bonds4

About 3-morpholin-4-ium-4-ylpropane-1-sulfonate

3-morpholin-4-ium-4-ylpropane-1-sulfonate (PubChem CID 2723950) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-ium-4-ylpropane-1-sulfonate
PubChem CID2723950
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH+]1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-N
XLogP-2.16
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
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 3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The IUPAC name of 3-morpholin-4-ium-4-ylpropane-1-sulfonate (CID 2723950) is 3-morpholin-4-ium-4-ylpropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-ium-4-ylpropane-1-sulfonate is O=S(=O)([O-])CCC[NH+]1CCOCC1.
What is the InChIKey of 3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The InChIKey is DVLFYONBTKHTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11).
What are the key properties of 3-morpholin-4-ium-4-ylpropane-1-sulfonate?
3-morpholin-4-ium-4-ylpropane-1-sulfonate has a molecular weight of 209.27 g/mol, XLogP of -2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-ylpropane-1-sulfonate is sourced from PubChem (CID 2723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).