3-morpholin-4-ium-4-ylpropane-1-sulfonic acid

C7H16NO4S+ — CID 132518199

IUPAC3-morpholin-4-ium-4-ylpropane-1-sulfonic acid
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)/p+1
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-O
MW210.27 g/mol
LogP-1.82
Rot. Bonds4

About 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid

3-morpholin-4-ium-4-ylpropane-1-sulfonic acid (PubChem CID 132518199) has the molecular formula C7H16NO4S+ and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-ium-4-ylpropane-1-sulfonic acid
PubChem CID132518199
Molecular FormulaC7H16NO4S+
Molecular Weight210.27 g/mol
Exact Mass210.08
IUPAC Name3-morpholin-4-ium-4-ylpropane-1-sulfonic acid
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)/p+1
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-O
XLogP-1.82
TPSA68.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-sulfonic acid?
The IUPAC name of 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid (CID 132518199) is 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid is O=S(=O)(O)CCC[NH+]1CCOCC1.
What is the InChIKey of 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid?
The InChIKey is DVLFYONBTKHTER-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid?
3-morpholin-4-ium-4-ylpropane-1-sulfonic acid has a molecular weight of 210.27 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 132518199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).