3,3-dimorpholin-4-ylpropane-1-sulfonic acid

C11H22N2O5S — CID 174593846

IUPAC3,3-dimorpholin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C11H22N2O5S/c14-19(15,16)10-1-11(12-2-6-17-7-3-12)13-4-8-18-9-5-13/h11H,1-10H2,(H,14,15,16)
InChIKeyOWFMIWTUKXBKOC-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.75
Rot. Bonds5

About 3,3-dimorpholin-4-ylpropane-1-sulfonic acid

3,3-dimorpholin-4-ylpropane-1-sulfonic acid (PubChem CID 174593846) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3,3-dimorpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-dimorpholin-4-ylpropane-1-sulfonic acid
PubChem CID174593846
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name3,3-dimorpholin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C11H22N2O5S/c14-19(15,16)10-1-11(12-2-6-17-7-3-12)13-4-8-18-9-5-13/h11H,1-10H2,(H,14,15,16)
InChIKeyOWFMIWTUKXBKOC-UHFFFAOYSA-N
XLogP-0.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.75
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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Related Compounds

methanesulfonic acid;3-morpholin-4-ylbutan-1-ol
CID 86743263
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
1-morpholin-4-ylpropane-1-sulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
CID 175062577
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
propane-1-sulfonic acid;4-propylmorpholine
CID 118072968
2-(methylamino)ethanesulfonic acid;4-methylmorpholine
CID 157164072
2,2-dimorpholin-4-ylethyl hydrogen carbonate;dihydrochloride
CID 67573552
ethane;ethanesulfonic acid;morpholine-4-sulfonic acid
CID 175108255
[4-(2-morpholin-4-ylpropyl)phenyl]methanesulfonic acid
CID 159021674
oxirane;propane-1-sulfonic acid
CID 161099007
4-methylmorpholine;sulfuric acid
CID 146295231

Frequently Asked Questions

What is the IUPAC name of 3,3-dimorpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 3,3-dimorpholin-4-ylpropane-1-sulfonic acid (CID 174593846) is 3,3-dimorpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3,3-dimorpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 3,3-dimorpholin-4-ylpropane-1-sulfonic acid is O=S(=O)(O)CCC(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 3,3-dimorpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is OWFMIWTUKXBKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c14-19(15,16)10-1-11(12-2-6-17-7-3-12)13-4-8-18-9-5-13/h11H,1-10H2,(H,14,15,16).
What are the key properties of 3,3-dimorpholin-4-ylpropane-1-sulfonic acid?
3,3-dimorpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 294.37 g/mol, XLogP of -0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimorpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 174593846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).