2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

C13H25NO6S — CID 129040802

IUPAC2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C13H25NO6S/c1-2-3-4-5-13(15)20-12(11-21(16,17)18)10-14-6-8-19-9-7-14/h12H,2-11H2,1H3,(H,16,17,18)
InChIKeyNAHMCWLLXIWPHW-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.70
Rot. Bonds9

About 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040802) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040802
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C13H25NO6S/c1-2-3-4-5-13(15)20-12(11-21(16,17)18)10-14-6-8-19-9-7-14/h12H,2-11H2,1H3,(H,16,17,18)
InChIKeyNAHMCWLLXIWPHW-UHFFFAOYSA-N
XLogP0.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040802) is 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is CCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is NAHMCWLLXIWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-2-3-4-5-13(15)20-12(11-21(16,17)18)10-14-6-8-19-9-7-14/h12H,2-11H2,1H3,(H,16,17,18).
What are the key properties of 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 323.41 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).