2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate

C12H22NO6S- — CID 153475409

IUPAC2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
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)/p-1
InChIKeyNLEBGCXPIFVOSJ-UHFFFAOYSA-M
MW308.38 g/mol
LogP-0.18
Rot. Bonds5

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

2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475409) has the molecular formula C12H22NO6S- and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475409
Molecular FormulaC12H22NO6S-
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
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)/p-1
InChIKeyNLEBGCXPIFVOSJ-UHFFFAOYSA-M
XLogP-0.18
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (CID 153475409) is 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate 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-sulfonate?
The InChIKey is NLEBGCXPIFVOSJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 308.38 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).