2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C11H21NO6S — CID 129040780

IUPAC2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyQTMVNDCTFYKZGU-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.23
Rot. Bonds6

About 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040780) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040780
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyQTMVNDCTFYKZGU-UHFFFAOYSA-N
XLogP-0.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040780) is 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is CC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is QTMVNDCTFYKZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 295.36 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).