3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate

C9H19NO4S — CID 58616695

IUPAC3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate
SMILESCC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C9H19NO4S/c1-2-10(5-7-14-8-6-10)4-3-9-15(11,12)13/h2-9H2,1H3
InChIKeyFVMFWUHEUBYKLS-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.21
Rot. Bonds5

About 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate

3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate (PubChem CID 58616695) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate
PubChem CID58616695
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate
SMILESCC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C9H19NO4S/c1-2-10(5-7-14-8-6-10)4-3-9-15(11,12)13/h2-9H2,1H3
InChIKeyFVMFWUHEUBYKLS-UHFFFAOYSA-N
XLogP-0.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
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 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate (CID 58616695) is 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate is CC[N+]1(CCCS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The InChIKey is FVMFWUHEUBYKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-2-10(5-7-14-8-6-10)4-3-9-15(11,12)13/h2-9H2,1H3.
What are the key properties of 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate?
3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate has a molecular weight of 237.32 g/mol, XLogP of -0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylmorpholin-4-ium-4-yl)propane-1-sulfonate is sourced from PubChem (CID 58616695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).