2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate

C11H20NO6S- — CID 153475411

IUPAC2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESCC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)/p-1
InChIKeyQTMVNDCTFYKZGU-UHFFFAOYSA-M
MW294.35 g/mol
LogP-0.57
Rot. Bonds6

About 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate

2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475411) has the molecular formula C11H20NO6S- and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475411
Molecular FormulaC11H20NO6S-
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESCC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)/p-1
InChIKeyQTMVNDCTFYKZGU-UHFFFAOYSA-M
XLogP-0.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.57
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-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate (CID 153475411) is 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate is CC(C)C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-].
What is the InChIKey of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is QTMVNDCTFYKZGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO6S/c1-9(2)11(13)18-10(8-19(14,15)16)7-12-3-5-17-6-4-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)/p-1.
What are the key properties of 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 294.35 g/mol, XLogP of -0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).