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

C7H15NO5S — CID 78246223

IUPAC2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[NH+]1CCOCC1
InChIInChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)
InChIKeyNUFBIAUZAMHTSP-UHFFFAOYSA-N
MW225.27 g/mol
LogP-3.19
Rot. Bonds4

About 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate

2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate (PubChem CID 78246223) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate
PubChem CID78246223
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[NH+]1CCOCC1
InChIInChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)
InChIKeyNUFBIAUZAMHTSP-UHFFFAOYSA-N
XLogP-3.19
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-3.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate (CID 78246223) is 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate is O=S(=O)([O-])CC(O)C[NH+]1CCOCC1.
What is the InChIKey of 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate?
The InChIKey is NUFBIAUZAMHTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12).
What are the key properties of 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate?
2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate has a molecular weight of 225.27 g/mol, XLogP of -3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-morpholin-4-ium-4-ylpropane-1-sulfonate is sourced from PubChem (CID 78246223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).