ethanol;4-methylmorpholin-4-ium-4-sulfonate

C7H17NO5S — CID 172716550

IUPACethanol;4-methylmorpholin-4-ium-4-sulfonate
SMILESCCO.C[N+]1(S(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C5H11NO4S.C2H6O/c1-6(11(7,8)9)2-4-10-5-3-6;1-2-3/h2-5H2,1H3;3H,2H2,1H3
InChIKeyFYAYNXLUJVUXBF-UHFFFAOYSA-N
MW227.28 g/mol
LogP-1.08
Rot. Bonds1

About ethanol;4-methylmorpholin-4-ium-4-sulfonate

ethanol;4-methylmorpholin-4-ium-4-sulfonate (PubChem CID 172716550) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethanol;4-methylmorpholin-4-ium-4-sulfonate.

Molecular Properties

Compound Nameethanol;4-methylmorpholin-4-ium-4-sulfonate
PubChem CID172716550
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Nameethanol;4-methylmorpholin-4-ium-4-sulfonate
SMILESCCO.C[N+]1(S(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C5H11NO4S.C2H6O/c1-6(11(7,8)9)2-4-10-5-3-6;1-2-3/h2-5H2,1H3;3H,2H2,1H3
InChIKeyFYAYNXLUJVUXBF-UHFFFAOYSA-N
XLogP-1.08
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-1.08
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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Related Compounds

Morpholinosulfonic acid
CID 151415
2-(4-Methylmorpholin-4-yl)ethan-1-ol, iodide
CID 10802192
2-(4-Methylmorpholin-4-ium-4-yl)ethanol
CID 840622
Morpholinoethanol
CID 3029376
Morpholinopropane sulphate
CID 21832658
Ethyl morpholine-4-sulfonate
CID 57054465
Propyl morpholine-4-sulfonate
CID 57271345
N-(2-hydroxyethyl)-N-methyl-morpholinium bromide
CID 66659326
4,4-Diethylmorpholin-4-ium ethyl sulfate
CID 22993116
Morpholinium, 4,4-dimethyl-, methyl sulfate
CID 44148172
Morpholine-4-sulfonate
CID 3104918
Morpholinesulfonic acid monohydrate
CID 129849886

Frequently Asked Questions

What is the IUPAC name of ethanol;4-methylmorpholin-4-ium-4-sulfonate?
The IUPAC name of ethanol;4-methylmorpholin-4-ium-4-sulfonate (CID 172716550) is ethanol;4-methylmorpholin-4-ium-4-sulfonate.
What is the SMILES notation for ethanol;4-methylmorpholin-4-ium-4-sulfonate?
The canonical SMILES for ethanol;4-methylmorpholin-4-ium-4-sulfonate is CCO.C[N+]1(S(=O)(=O)[O-])CCOCC1.
What is the InChIKey of ethanol;4-methylmorpholin-4-ium-4-sulfonate?
The InChIKey is FYAYNXLUJVUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S.C2H6O/c1-6(11(7,8)9)2-4-10-5-3-6;1-2-3/h2-5H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;4-methylmorpholin-4-ium-4-sulfonate?
ethanol;4-methylmorpholin-4-ium-4-sulfonate has a molecular weight of 227.28 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-methylmorpholin-4-ium-4-sulfonate is sourced from PubChem (CID 172716550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).