methyl sulfate;morpholin-4-ium

C5H13NO5S — CID 19842190

IUPACmethyl sulfate;morpholin-4-ium
SMILESC1COCC[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO.CH4O4S/c1-3-6-4-2-5-1;1-5-6(2,3)4/h5H,1-4H2;1H3,(H,2,3,4)
InChIKeyMTDQTHOKIZBFQQ-UHFFFAOYSA-N
MW199.23 g/mol
LogP-2.33
Rot. Bonds1

About methyl sulfate;morpholin-4-ium

methyl sulfate;morpholin-4-ium (PubChem CID 19842190) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl sulfate;morpholin-4-ium.

Molecular Properties

Compound Namemethyl sulfate;morpholin-4-ium
PubChem CID19842190
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Namemethyl sulfate;morpholin-4-ium
SMILESC1COCC[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO.CH4O4S/c1-3-6-4-2-5-1;1-5-6(2,3)4/h5H,1-4H2;1H3,(H,2,3,4)
InChIKeyMTDQTHOKIZBFQQ-UHFFFAOYSA-N
XLogP-2.33
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze methyl sulfate;morpholin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;morpholin-4-ium?
The IUPAC name of methyl sulfate;morpholin-4-ium (CID 19842190) is methyl sulfate;morpholin-4-ium.
What is the SMILES notation for methyl sulfate;morpholin-4-ium?
The canonical SMILES for methyl sulfate;morpholin-4-ium is C1COCC[NH2+]1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;morpholin-4-ium?
The InChIKey is MTDQTHOKIZBFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.CH4O4S/c1-3-6-4-2-5-1;1-5-6(2,3)4/h5H,1-4H2;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;morpholin-4-ium?
methyl sulfate;morpholin-4-ium has a molecular weight of 199.23 g/mol, XLogP of -2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;morpholin-4-ium is sourced from PubChem (CID 19842190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).