2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C12H23NO6S — CID 129040774

IUPAC2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)11(14)19-10(9-20(15,16)17)8-13-4-6-18-7-5-13/h10H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyNLEBGCXPIFVOSJ-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.16
Rot. Bonds5

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

2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040774) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040774
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)11(14)19-10(9-20(15,16)17)8-13-4-6-18-7-5-13/h10H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyNLEBGCXPIFVOSJ-UHFFFAOYSA-N
XLogP0.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.16
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-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040774) is 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is CC(C)(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is NLEBGCXPIFVOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-12(2,3)11(14)19-10(9-20(15,16)17)8-13-4-6-18-7-5-13/h10H,4-9H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 309.38 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).