2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid

C8H18NO5S+ — CID 59019127

IUPAC2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid
SMILESC[N+]1(CC(O)CS(=O)(=O)O)CCOCC1
InChIInChI=1S/C8H17NO5S/c1-9(2-4-14-5-3-9)6-8(10)7-15(11,12)13/h8,10H,2-7H2,1H3/p+1
InChIKeyZUIKQZBGRARDEO-UHFFFAOYSA-O
MW240.30 g/mol
LogP-1.29
Rot. Bonds4

About 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid

2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid (PubChem CID 59019127) has the molecular formula C8H18NO5S+ and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid
PubChem CID59019127
Molecular FormulaC8H18NO5S+
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid
SMILESC[N+]1(CC(O)CS(=O)(=O)O)CCOCC1
InChIInChI=1S/C8H17NO5S/c1-9(2-4-14-5-3-9)6-8(10)7-15(11,12)13/h8,10H,2-7H2,1H3/p+1
InChIKeyZUIKQZBGRARDEO-UHFFFAOYSA-O
XLogP-1.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid (CID 59019127) is 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid is C[N+]1(CC(O)CS(=O)(=O)O)CCOCC1.
What is the InChIKey of 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid?
The InChIKey is ZUIKQZBGRARDEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO5S/c1-9(2-4-14-5-3-9)6-8(10)7-15(11,12)13/h8,10H,2-7H2,1H3/p+1.
What are the key properties of 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid?
2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid has a molecular weight of 240.30 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid is sourced from PubChem (CID 59019127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).