[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite

C7H13NO5S — CID 90042488

IUPAC[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite
SMILESCC(=O)C[N+]1(OS(=O)[O-])CCOCC1
InChIInChI=1S/C7H13NO5S/c1-7(9)6-8(13-14(10)11)2-4-12-5-3-8/h2-6H2,1H3
InChIKeyFQJYNSQNMBRJDI-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.85
Rot. Bonds4

About [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite

[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite (PubChem CID 90042488) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite.

Molecular Properties

Compound Name[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite
PubChem CID90042488
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite
SMILESCC(=O)C[N+]1(OS(=O)[O-])CCOCC1
InChIInChI=1S/C7H13NO5S/c1-7(9)6-8(13-14(10)11)2-4-12-5-3-8/h2-6H2,1H3
InChIKeyFQJYNSQNMBRJDI-UHFFFAOYSA-N
XLogP-0.85
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite?
The IUPAC name of [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite (CID 90042488) is [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite.
What is the SMILES notation for [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite?
The canonical SMILES for [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite is CC(=O)C[N+]1(OS(=O)[O-])CCOCC1.
What is the InChIKey of [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite?
The InChIKey is FQJYNSQNMBRJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-7(9)6-8(13-14(10)11)2-4-12-5-3-8/h2-6H2,1H3.
What are the key properties of [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite?
[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite has a molecular weight of 223.25 g/mol, XLogP of -0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite is sourced from PubChem (CID 90042488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).