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

C23H45NO6S — CID 129040803

IUPAC2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C23H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)30-22(21-31(26,27)28)20-24-16-18-29-19-17-24/h22H,2-21H2,1H3,(H,26,27,28)
InChIKeyAAJSHPXNGRVXFW-UHFFFAOYSA-N
MW463.68 g/mol
LogP4.60
Rot. Bonds19

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

2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040803) has the molecular formula C23H45NO6S and a molecular weight of 463.68 g/mol. Its IUPAC name is 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040803
Molecular FormulaC23H45NO6S
Molecular Weight463.68 g/mol
Exact Mass463.30
IUPAC Name2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C23H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)30-22(21-31(26,27)28)20-24-16-18-29-19-17-24/h22H,2-21H2,1H3,(H,26,27,28)
InChIKeyAAJSHPXNGRVXFW-UHFFFAOYSA-N
XLogP4.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 54.60
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'}

Analyze 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
morpholin-4-ylmethyl hexadecanoate
CID 86303252
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
CID 153475400
1-morpholin-4-ylhexan-2-yl acetate
CID 22706849
2-morpholin-4-ylethyl octanoate
CID 23118480
(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
CID 170771340
(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
CID 170771315
2,3-di(octadecanoyloxy)propyl octadecanoate;oxirane
CID 174974014

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040803) is 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is CCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is AAJSHPXNGRVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)30-22(21-31(26,27)28)20-24-16-18-29-19-17-24/h22H,2-21H2,1H3,(H,26,27,28).
What are the key properties of 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 463.68 g/mol, XLogP of 4.60, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).