2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate

C12H22NO7S- — CID 153475450

IUPAC2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESCOCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17)/p-1
InChIKeyJVCNTUAYPLRDCL-UHFFFAOYSA-M
MW324.38 g/mol
LogP-0.80
Rot. Bonds9

About 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate

2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475450) has the molecular formula C12H22NO7S- and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475450
Molecular FormulaC12H22NO7S-
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESCOCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17)/p-1
InChIKeyJVCNTUAYPLRDCL-UHFFFAOYSA-M
XLogP-0.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (CID 153475450) is 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate is COCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-].
What is the InChIKey of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is JVCNTUAYPLRDCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 324.38 g/mol, XLogP of -0.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).