3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid

C11H22NO6S+ — CID 102151748

IUPAC3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCC(=O)OCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C11H21NO6S/c1-11(13)18-9-6-12(4-7-17-8-5-12)3-2-10-19(14,15)16/h2-10H2,1H3/p+1
InChIKeyVOUHTRRHCWNSBB-UHFFFAOYSA-O
MW296.36 g/mol
LogP-0.33
Rot. Bonds7

About 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid

3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid (PubChem CID 102151748) has the molecular formula C11H22NO6S+ and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
PubChem CID102151748
Molecular FormulaC11H22NO6S+
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCC(=O)OCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C11H21NO6S/c1-11(13)18-9-6-12(4-7-17-8-5-12)3-2-10-19(14,15)16/h2-10H2,1H3/p+1
InChIKeyVOUHTRRHCWNSBB-UHFFFAOYSA-O
XLogP-0.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid (CID 102151748) is 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid is CC(=O)OCC[N+]1(CCCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The InChIKey is VOUHTRRHCWNSBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO6S/c1-11(13)18-9-6-12(4-7-17-8-5-12)3-2-10-19(14,15)16/h2-10H2,1H3/p+1.
What are the key properties of 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid has a molecular weight of 296.36 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102151748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).