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

C13H27NO5S — CID 129040791

IUPAC2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCCOC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-5-8-19-13(12-20(15,16)17)11-14-6-9-18-10-7-14/h13H,2-12H2,1H3,(H,15,16,17)
InChIKeyACCZWACQMMGRFM-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.17
Rot. Bonds10

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

2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040791) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040791
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCCCCCCOC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-5-8-19-13(12-20(15,16)17)11-14-6-9-18-10-7-14/h13H,2-12H2,1H3,(H,15,16,17)
InChIKeyACCZWACQMMGRFM-UHFFFAOYSA-N
XLogP1.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
CID 173026378
3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
CID 153475400
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
1-morpholin-4-ylhexan-2-yl acetate
CID 22706849
(2R)-1-morpholin-4-ylnonan-2-ol
CID 15188058
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040795
CID 6331016
CID 6331016
1-morpholin-4-ylheptan-2-ol
CID 15312312

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040791) is 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid is CCCCCCOC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is ACCZWACQMMGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-2-3-4-5-8-19-13(12-20(15,16)17)11-14-6-9-18-10-7-14/h13H,2-12H2,1H3,(H,15,16,17).
What are the key properties of 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid?
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 309.43 g/mol, XLogP of 1.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).